Thiobenzamide - CAS 2227-79-4

Catalog:	BB017495
Product Name:	Thiobenzamide
CAS:	2227-79-4
Synonyms:	benzenecarbothioamide

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Computed Properties

IUPAC Name:	benzenecarbothioamide
Description:	Thiobenzamide (CAS# 2227-79-4) is a useful research chemical.
Molecular Weight:	137.20
Molecular Formula:	C7H7NS
Canonical SMILES:	C1=CC=C(C=C1)C(=S)N
InChI:	InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChI Key:	QIOZLISABUUKJY-UHFFFAOYSA-N
Boiling Point:	245 °C at 760 mmHg
Melting Point:	114-118 °C
Purity:	98 %
Density:	1.182 g/cm³
Appearance:	Yellowish-green crystalline powder
MDL:	MFCD00008060
LogP:	2.02110

Publication Number	Title	Priority Date
WO-2021087408-A1	Otic formulations for drug-induced ototoxicity	20191030
WO-2021069707-A1	Active compound combinations	20191011
WO-2021058659-A1	Rnai-mediated pest control	20190926
EP-3754014-A1	Automated method for preparing retinal pigment epithelium cells	20190621
WO-2020254623-A1	Automated method for preparing retinal pigment epithelium cells	20190621

PMID	Publication Date	Title	Journal
22667464	20120917	Covalent modification of lipids and proteins in rat hepatocytes and in vitro by thioacetamide metabolites	Chemical research in toxicology
22466449	20120814	Nanosecond time-resolved IR study of thiobenzoylnitrene	Physical chemistry chemical physics : PCCP
22300161	20120217	Combined theoretical and experimental study on high diastereoselective chirality transfer based on [2.2]paracyclophane derivative chiral reagent	The Journal of organic chemistry
21753955	20110401	(Benzene-carbothio-amide-κS)-penta-carbonyl-tungsten(0)	Acta crystallographica. Section E, Structure reports online
20435546	20100501	Formation of covalently bound protein adducts from the cytotoxicant naphthalene in nasal epithelium: species comparisons	Environmental health perspectives

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	137.02992040
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	137.02992040
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5