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7366-56-5 molecular structure
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4-(carbamothioylamino)benzoic acid

ChemBase ID: 52065
Molecular Formular: C8H8N2O2S
Molecular Mass: 196.22632
Monoisotopic Mass: 196.03064851
SMILES and InChIs

SMILES:
N(C(=S)N)c1ccc(cc1)C(=O)O
Canonical SMILES:
NC(=S)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
InChIKey:
FOYDMXZTPAEILY-UHFFFAOYSA-N

Cite this record

CBID:52065 http://www.chembase.cn/molecule-52065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(carbamothioylamino)benzoic acid
IUPAC Traditional name
4-(carbamothioylamino)benzoic acid
Synonyms
1-(4-Carboxyphenyl)-2-thiourea
N-Phenylthiourea-4-carboxylic acid
4-Thioureidobenzoic acid
N-(4-Carboxyphenyl)thiourea
4-[(aminocarbonothioyl)amino]benzoic acid
N-(4-羧苯基)硫脲
CAS Number
7366-56-5
EC Number
230-910-5
MDL Number
MFCD00041187
Beilstein Number
2805627
PubChem SID
162056828
PubChem CID
736216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.180752  H Acceptors
H Donor LogD (pH = 5.5) 0.08791455 
LogD (pH = 7.4) -1.6240951  Log P 1.4248631 
Molar Refractivity 54.8448 cm3 Polarizability 20.201773 Å3
Polar Surface Area 75.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 185°C expand Show data source
255°C expand Show data source
ca 255°C dec. expand Show data source
Hydrophobicity(logP)
0.834 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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