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1256483-70-1 molecular structure
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1,3-dihydro-2-benzothiophene-5-carbothioamide

ChemBase ID: 298063
Molecular Formular: C9H9NS2
Molecular Mass: 195.30446
Monoisotopic Mass: 195.01764129
SMILES and InChIs

SMILES:
c1cc2c(cc1C(=S)N)CSC2
Canonical SMILES:
NC(=S)c1ccc2c(c1)CSC2
InChI:
InChI=1S/C9H9NS2/c10-9(11)6-1-2-7-4-12-5-8(7)3-6/h1-3H,4-5H2,(H2,10,11)
InChIKey:
JYHRSXCCUKWIAE-UHFFFAOYSA-N

Cite this record

CBID:298063 http://www.chembase.cn/molecule-298063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dihydro-2-benzothiophene-5-carbothioamide
IUPAC Traditional name
1,3-dihydro-2-benzothiophene-5-carbothioamide
Synonyms
1,3-Dihydrobenzo[c]thiophene-5-thiocarboxamide
2,7-二氢苯并[c]噻吩-4-硫代甲酰胺
CAS Number
1256483-70-1
MDL Number
MFCD16660851
PubChem SID
180683594
PubChem CID
73995330

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.48935  H Acceptors
H Donor LogD (pH = 5.5) 2.232234 
LogD (pH = 7.4) 2.232237  Log P 2.2322338 
Molar Refractivity 59.2266 cm3 Polarizability 22.565369 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
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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