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129486-91-5 molecular structure
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2-methyl-1H-imidazole-4-carbothioamide

ChemBase ID: 85882
Molecular Formular: C5H7N3S
Molecular Mass: 141.19418
Monoisotopic Mass: 141.03606824
SMILES and InChIs

SMILES:
n1c(C)[nH]cc1C(=S)N
Canonical SMILES:
Cc1nc(c[nH]1)C(=S)N
InChI:
InChI=1S/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8)
InChIKey:
MNYPQSNAWPZXRV-UHFFFAOYSA-N

Cite this record

CBID:85882 http://www.chembase.cn/molecule-85882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-imidazole-4-carbothioamide
IUPAC Traditional name
2-methyl-1H-imidazole-4-carbothioamide
Synonyms
2-methyl-1H-imidazole-4-carbothioamide
CAS Number
129486-91-5
MDL Number
MFCD03659724
PubChem SID
162072998
PubChem CID
2796714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2796714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.638763  H Acceptors
H Donor LogD (pH = 5.5) -0.044126347 
LogD (pH = 7.4) 0.101709284  Log P 0.10420073 
Molar Refractivity 40.1508 cm3 Polarizability 15.118797 Å3
Polar Surface Area 54.7 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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