Crystal structure of 4-{[(cyanoimino)(methyl-sulfanyl)methyl]amino}-1, 5-dimethyl-2-phenyl-2, 3-dihydro-1 H-pyrazol-3-one

Galal H. Elgemeie; Mamdouh Abouzeid; Peter G. Jones; S. Parkin

doi:10.1107/S2056989014027601

Crystal structure of 4-{[(cyanoimino)(methyl-sulfanyl)methyl]amino}-1, 5-dimethyl-2-phenyl-2, 3-dihydro-1 H-pyrazol-3-one

Galal H. Elgemeie, Mamdouh Abouzeid, Peter G. Jones, S. Parkin

Chemistry

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

In the title compound, C₁₄H₁₅N₅OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 Å), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N - H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C - H⋯O interactions.

Original language	English
Pages (from-to)	104-106
Number of pages	3
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	71
Issue number	1
DOIs	https://doi.org/10.1107/S2056989014027601
State	Published - Jan 1 2015

Keywords

Crystal structure
Hydrogen bond
Pyrazole
Thio-carbamate

ASJC Scopus subject areas

Chemistry (all)
Materials Science (all)
Condensed Matter Physics

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title = "Crystal structure of 4-{[(cyanoimino)(methyl-sulfanyl)methyl]amino}-1, 5-dimethyl-2-phenyl-2, 3-dihydro-1 H-pyrazol-3-one",

abstract = "In the title compound, C14H15N5OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 {\AA}), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N - H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C - H⋯O interactions.",

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author = "Elgemeie, {Galal H.} and Mamdouh Abouzeid and Jones, {Peter G.} and S. Parkin",

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T1 - Crystal structure of 4-{[(cyanoimino)(methyl-sulfanyl)methyl]amino}-1, 5-dimethyl-2-phenyl-2, 3-dihydro-1 H-pyrazol-3-one

AU - Elgemeie, Galal H.

AU - Abouzeid, Mamdouh

AU - Jones, Peter G.

AU - Parkin, S.

PY - 2015/1/1

Y1 - 2015/1/1

N2 - In the title compound, C14H15N5OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 Å), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N - H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C - H⋯O interactions.

AB - In the title compound, C14H15N5OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 Å), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N - H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C - H⋯O interactions.

KW - Crystal structure

KW - Hydrogen bond

KW - Pyrazole

KW - Thio-carbamate

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Crystal structure of 4-{[(cyanoimino)(methyl-sulfanyl)methyl]amino}-1, 5-dimethyl-2-phenyl-2, 3-dihydro-1 H-pyrazol-3-one

Abstract

Keywords

ASJC Scopus subject areas

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