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885281-13-0 molecular structure
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1-methyl-1H-imidazole-2-carbothioamide

ChemBase ID: 246421
Molecular Formular: C5H7N3S
Molecular Mass: 141.19418
Monoisotopic Mass: 141.03606824
SMILES and InChIs

SMILES:
c1(n(ccn1)C)C(=S)N
Canonical SMILES:
NC(=S)c1nccn1C
InChI:
InChI=1S/C5H7N3S/c1-8-3-2-7-5(8)4(6)9/h2-3H,1H3,(H2,6,9)
InChIKey:
NHPINUWBFXVBKO-UHFFFAOYSA-N

Cite this record

CBID:246421 http://www.chembase.cn/molecule-246421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-imidazole-2-carbothioamide
IUPAC Traditional name
1-methylimidazole-2-carbothioamide
Synonyms
1-methyl-1H-imidazole-2-carbothioamide
1-METHYL-1H-IMIDAZOLE-2-CARBOTHIOIC ACID AMIDE
CAS Number
885281-13-0
MDL Number
MFCD05662456
PubChem SID
164302331
PubChem CID
53249860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53249860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.579798  H Acceptors
H Donor LogD (pH = 5.5) 0.16835162 
LogD (pH = 7.4) 0.1961379  Log P 0.19650662 
Molar Refractivity 40.456 cm3 Polarizability 15.118753 Å3
Polar Surface Area 43.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
134 - 136°C expand Show data source
Hydrophobicity(logP)
0.719 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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