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423769-74-8 molecular structure
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4-(1H-imidazol-1-yl)benzene-1-carbothioamide

ChemBase ID: 80686
Molecular Formular: C10H9N3S
Molecular Mass: 203.26356
Monoisotopic Mass: 203.0517183
SMILES and InChIs

SMILES:
n1(c2ccc(cc2)C(=S)N)cncc1
Canonical SMILES:
NC(=S)c1ccc(cc1)n1cncc1
InChI:
InChI=1S/C10H9N3S/c11-10(14)8-1-3-9(4-2-8)13-6-5-12-7-13/h1-7H,(H2,11,14)
InChIKey:
QUJXJNDFQWCYLF-UHFFFAOYSA-N

Cite this record

CBID:80686 http://www.chembase.cn/molecule-80686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-imidazol-1-yl)benzene-1-carbothioamide
IUPAC Traditional name
4-(imidazol-1-yl)benzenecarbothioamide
Synonyms
4-(1H-imidazol-1-yl)benzenecarbothioamide
CAS Number
423769-74-8
MDL Number
MFCD03659704
PubChem SID
162067806
PubChem CID
2776487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.163658  H Acceptors
H Donor LogD (pH = 5.5) 0.005164363 
LogD (pH = 7.4) 0.6082232  Log P 0.6462 
Molar Refractivity 71.0757 cm3 Polarizability 23.646889 Å3
Polar Surface Area 43.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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