S-Methylisothiourea - CAS 2986-19-8

Catalog:	BB020346
Product Name:	S-Methylisothiourea
CAS:	2986-19-8
Synonyms:	carbamimidothioic acid methyl ester; methyl carbamimidothioate

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Computed Properties

IUPAC Name:	methyl carbamimidothioate
Description:	S-Methylisothiourea (CAS# 2986-19-8) is used as a reactant in the synthesis of alkyl/acyl guanidines and pyrimidine derivatives. It can also be used as a catalyst in the rearrangement of penicillin 1-oxides.
Molecular Weight:	90.15
Molecular Formula:	C2H6N2S
Canonical SMILES:	CSC(=N)N
InChI:	InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
InChI Key:	SDDKIZNHOCEXTF-UHFFFAOYSA-N
Boiling Point:	138.8 °C at 760 mmHg
Density:	1.26 g/cm³
Appearance:	White hygroscopic crystals
LogP:	2.51380

Publication Number	Title	Priority Date
WO-2015173701-A2	Pharmaceutical compositions for treating infectious diseases	20140512
WO-2015172059-A1	Pyrazole derivatives and their use as cannabinoid receptor mediators	20140509
WO-2015168465-A1	Inhibitors of creatine transport and uses thereof	20140430
US-2015320736-A1	Pharmaceutical compositions for the treatment of cystic fibrosis transmembrane conductance regulator mediated diseases	20140415
WO-2015160787-A1	Pharmaceutical compositions for the treatment of cystic fibrosis transmembrane conductance regulator mediated diseases	20140415

PMID	Publication Date	Title	Journal
25149594	20141001	The comparative proteomics analysis revealed the modulation of inducible nitric oxide on the immune response of scallop Chlamys farreri	Fish & shellfish immunology
23735732	20131101	Resveratrol ameliorates subacute intestinal ischemia-reperfusion injury	The Journal of surgical research
22855617	20121101	The regulatory role of the NO/cGMP signal transduction cascade during larval attachment and metamorphosis of the barnacle Balanus (=Amphibalanus) amphitrite	The Journal of experimental biology
22885820	20121101	Effect of S-methylisothiourea in acetaminophen-induced hepatotoxicity in rat	Naunyn-Schmiedeberg's archives of pharmacology
22743255	20121015	Chronic restraint stress aggravated arthritic joint swell of rats through regulating nitric oxide production	Nitric oxide : biology and chemistry

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GHS Hazard Statement:	H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	42.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	90.02516937
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	90.02516937
Rotatable Bond Count:	1
Topological Polar Surface Area:	75.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2