2-Mercaptoimidazole - CAS 872-35-5

Catalog:	BB038347
Product Name:	2-Mercaptoimidazole
CAS:	872-35-5
Synonyms:	1,3-dihydroimidazole-2-thione; 1,3-dihydroimidazole-2-thione

Technical Data

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Computed Properties

IUPAC Name:	1,3-dihydroimidazole-2-thione
Description:	2-Mercaptoimidazole (CAS# 872-35-5) is a useful research chemical.
Molecular Weight:	100.14
Molecular Formula:	C3H4N2S
Canonical SMILES:	C1=CNC(=S)N1
InChI:	InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
InChI Key:	OXFSTTJBVAAALW-UHFFFAOYSA-N
Boiling Point:	152.4 °C at 760 mmHg
Density:	1.36 g/cm³
LogP:	0.69840

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PMID	Publication Date	Title	Journal
22579252	20120509	Dynamics induced by β-lactam antibiotics in the active site of Bacillus subtilis L,D-transpeptidase	Structure (London, England : 1993)
22280112	20120401	99mTc(I) scorpionate complexes for brain imaging: synthesis, characterization and biological evaluation	Current radiopharmaceuticals
22347012	20120201	3-Fluoro-12H-benzimidazo[2,1-b][1,3]benzothia-zin-12-one	Acta crystallographica. Section E, Structure reports online
21802946	20110915	Thiazole- and imidazole-containing peptidomimetic inhibitors of protein farnesyltransferase	Bioorganic & medicinal chemistry letters
21767494	20110720	Reengineering rate-limiting, millisecond enzyme motions by introduction of an unnatural amino acid	Biophysical journal

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Related Functional Groups

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[71996-48-0]
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3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	87
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.00951931
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	100.00951931
Rotatable Bond Count:	0
Topological Polar Surface Area:	56.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3