1-(3-Carboxyphenyl)-2-thiourea - CAS 37182-75-5

Catalog:	BB023219
Product Name:	1-(3-Carboxyphenyl)-2-thiourea
CAS:	37182-75-5
Synonyms:	3-(carbamothioylamino)benzoic acid

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Computed Properties

IUPAC Name:	3-(carbamothioylamino)benzoic acid
Description:	1-(3-Carboxyphenyl)-2-thiourea (CAS# 37182-75-5) is a useful research chemical.
Molecular Weight:	196.23
Molecular Formula:	C8H8N2O2S
Canonical SMILES:	C1=CC(=CC(=C1)NC(=S)N)C(=O)O
InChI:	InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
InChI Key:	JRQJYVACDJEUDZ-UHFFFAOYSA-N
Boiling Point:	399.8 °C at 760 mmHg
Density:	1.508 g/cm³
MDL:	MFCD00060450
LogP:	1.81360

Publication Number	Title	Priority Date
CN-111875558-A	Thiazolidine derivative and application thereof in depression resistance	20200821
CN-111909111-A	5-alkyl thiazolamine derivative and application thereof in depression resistance	20200821
CN-113493219-A	Tin dioxide quantum dot material, preparation method thereof and photoelectric device	20200407
US-2021171455-A1	Alpha-5 beta-1 inhibitors	20191210
WO-2021119199-A1	Alpha-5 beta-1 inhibitors	20191210

PMID	Publication Date	Title	Journal
9406595	19971205	Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.03064868
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	196.03064868
Rotatable Bond Count:	2
Topological Polar Surface Area:	107 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3