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2362-63-2 molecular structure
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3-methylbenzene-1-carbothioamide

ChemBase ID: 32162
Molecular Formular: C8H9NS
Molecular Mass: 151.22876
Monoisotopic Mass: 151.04557029
SMILES and InChIs

SMILES:
c1(cccc(c1)C)C(=S)N
Canonical SMILES:
Cc1cccc(c1)C(=S)N
InChI:
InChI=1S/C8H9NS/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKey:
NUFFXGAGGYWFAV-UHFFFAOYSA-N

Cite this record

CBID:32162 http://www.chembase.cn/molecule-32162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbenzene-1-carbothioamide
IUPAC Traditional name
3-methylbenzenecarbothioamide
Synonyms
3-Methylbenzenethioamide
3-Methylbenzene-1-carbothioamide
3-Methyl(thiobenzamide)
3-METHYL-THIOBENZAMIDE
3-methylbenzenecarbothioamide
3-甲硫基苯甲酰胺
CAS Number
2362-63-2
MDL Number
MFCD01314035
PubChem SID
160995469
PubChem CID
736826

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.742453  H Acceptors
H Donor LogD (pH = 5.5) 2.2271771 
LogD (pH = 7.4) 2.2271788  Log P 2.2271771 
Molar Refractivity 48.1685 cm3 Polarizability 18.34035 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-86°C expand Show data source
87-89°C 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 expand Show data source
Safety Statements
36 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 expand Show data source
GHS Precautionary statements
P280F expand Show data source
Purity
97% 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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