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206559-48-0 molecular structure
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4-[(aminocarbamothioyl)amino]benzoic acid

ChemBase ID: 52063
Molecular Formular: C8H9N3O2S
Molecular Mass: 211.24096
Monoisotopic Mass: 211.04154754
SMILES and InChIs

SMILES:
NNC(=S)Nc1ccc(cc1)C(=O)O
Canonical SMILES:
NNC(=S)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C8H9N3O2S/c9-11-8(14)10-6-3-1-5(2-4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14)
InChIKey:
DKMVMRDKDAUDOS-UHFFFAOYSA-N

Cite this record

CBID:52063 http://www.chembase.cn/molecule-52063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(aminocarbamothioyl)amino]benzoic acid
IUPAC Traditional name
4-[(aminocarbamothioyl)amino]benzoic acid
Synonyms
4-(4-Carboxyphenyl)-3-thiosemicarbazide
CAS Number
206559-48-0
MDL Number
MFCD00060584
PubChem SID
162056826
PubChem CID
2757378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2757378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2963705  H Acceptors
H Donor LogD (pH = 5.5) -0.21689981 
LogD (pH = 7.4) -1.9224173  Log P 0.7416432 
Molar Refractivity 59.3289 cm3 Polarizability 21.636265 Å3
Polar Surface Area 87.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
204-206°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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