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Crystal structure of (E)-2-amino-4-methyl-sulfanyl-6-oxo-1-{[(thiophen-2-yl)-methyl-idene]-amino}-1,6-di-hydro-pyrimidine-5-carbo-nitrile.

Elgemeie GH, Salah AM, Mohamed RA, Jones PG - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The title compound, C11H9N5OS2, a 1-thio-phen-2-yl-methyl-ene-amino-pyrimidine derivative, displays an essentially planar C-NH2 group.The conformation across the N=C bond linking the pyrimidine and thienyl groups is E.The pyrimidine and thienyl ring systems subtend an inter-planar angle of 42.72 (5)°.

View Article: PubMed Central - HTML - PubMed

Affiliation: Chemistry Department, Faculty of Science, Helwan University, Cairo, Egypt.

ABSTRACT
The title compound, C11H9N5OS2, a 1-thio-phen-2-yl-methyl-ene-amino-pyrimidine derivative, displays an essentially planar C-NH2 group. The conformation across the N=C bond linking the pyrimidine and thienyl groups is E. The pyrimidine and thienyl ring systems subtend an inter-planar angle of 42.72 (5)°. In the crystal, mol-ecules are linked by N-H⋯Nnitrile and N-H⋯O=C hydrogen bonds, forming chains parallel to the b axis.

No MeSH data available.


Related in: MedlinePlus

The mol­ecule structure of the title compound, with atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The intra­molecular hydrogen bond, H042⋯N1, is not shown.
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fig1: The mol­ecule structure of the title compound, with atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The intra­molecular hydrogen bond, H042⋯N1, is not shown.

Mentions: The mol­ecular structure of the title compound is shown in Fig. 1 ▸. The E conformation across the double bond N2=C10 is confirmed, with a bond length of 1.2879 (14) Å. Both ring systems are, as expected, planar (r.m.s. deviations are 0.017 Å for the pyrimidine and 0.001 Å for the thienyl ring). Atom N2 lies 0.189 (2) Å out of the pyrimidine plane; all other immediate substituent atoms lie effectively in the ring plane. Carbon atom C7 of the thio­methyl group is rotated slightly out of the ring plane, with torsion angle N3—C4—S1—C7 being −6.30 (10)°. The inter-planar angle between the rings is 42.72 (5)°; the relative orientation is influenced by the torsion angles C6—N1—N2—C10 = −51.78 (13), N1—N2—C10—C11 = 174.68 (9) and N2—C10—C11—S12 = 5.22 (15)°. The NH2 group is planar; the nitro­gen atom lies only 0.048 (9) Å out of the plane of its substituents. The intra­molecular contact H041⋯N2 = 2.22 (2) Å may be construed as a hydrogen bond, although the angle at the H atom is necessarily narrow at 108.4 (14) ° (Table 1 ▸).


Crystal structure of (E)-2-amino-4-methyl-sulfanyl-6-oxo-1-{[(thiophen-2-yl)-methyl-idene]-amino}-1,6-di-hydro-pyrimidine-5-carbo-nitrile.

Elgemeie GH, Salah AM, Mohamed RA, Jones PG - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecule structure of the title compound, with atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The intra­molecular hydrogen bond, H042⋯N1, is not shown.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4644996&req=5

fig1: The mol­ecule structure of the title compound, with atom labelling. Displacement ellipsoids are drawn at the 50% probability level. The intra­molecular hydrogen bond, H042⋯N1, is not shown.
Mentions: The mol­ecular structure of the title compound is shown in Fig. 1 ▸. The E conformation across the double bond N2=C10 is confirmed, with a bond length of 1.2879 (14) Å. Both ring systems are, as expected, planar (r.m.s. deviations are 0.017 Å for the pyrimidine and 0.001 Å for the thienyl ring). Atom N2 lies 0.189 (2) Å out of the pyrimidine plane; all other immediate substituent atoms lie effectively in the ring plane. Carbon atom C7 of the thio­methyl group is rotated slightly out of the ring plane, with torsion angle N3—C4—S1—C7 being −6.30 (10)°. The inter-planar angle between the rings is 42.72 (5)°; the relative orientation is influenced by the torsion angles C6—N1—N2—C10 = −51.78 (13), N1—N2—C10—C11 = 174.68 (9) and N2—C10—C11—S12 = 5.22 (15)°. The NH2 group is planar; the nitro­gen atom lies only 0.048 (9) Å out of the plane of its substituents. The intra­molecular contact H041⋯N2 = 2.22 (2) Å may be construed as a hydrogen bond, although the angle at the H atom is necessarily narrow at 108.4 (14) ° (Table 1 ▸).

Bottom Line: The title compound, C11H9N5OS2, a 1-thio-phen-2-yl-methyl-ene-amino-pyrimidine derivative, displays an essentially planar C-NH2 group.The conformation across the N=C bond linking the pyrimidine and thienyl groups is E.The pyrimidine and thienyl ring systems subtend an inter-planar angle of 42.72 (5)°.

View Article: PubMed Central - HTML - PubMed

Affiliation: Chemistry Department, Faculty of Science, Helwan University, Cairo, Egypt.

ABSTRACT
The title compound, C11H9N5OS2, a 1-thio-phen-2-yl-methyl-ene-amino-pyrimidine derivative, displays an essentially planar C-NH2 group. The conformation across the N=C bond linking the pyrimidine and thienyl groups is E. The pyrimidine and thienyl ring systems subtend an inter-planar angle of 42.72 (5)°. In the crystal, mol-ecules are linked by N-H⋯Nnitrile and N-H⋯O=C hydrogen bonds, forming chains parallel to the b axis.

No MeSH data available.


Related in: MedlinePlus