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885280-20-6 molecular structure
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3-ethylbenzene-1-carbothioamide

ChemBase ID: 810787
Molecular Formular: C9H11NS
Molecular Mass: 165.25534
Monoisotopic Mass: 165.06122036
SMILES and InChIs

SMILES:
c1(cc(ccc1)CC)C(=S)N
Canonical SMILES:
CCc1cccc(c1)C(=S)N
InChI:
InChI=1S/C9H11NS/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
InChIKey:
NMSOBHSCKOFAMN-UHFFFAOYSA-N

Cite this record

CBID:810787 http://www.chembase.cn/molecule-810787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethylbenzene-1-carbothioamide
IUPAC Traditional name
3-ethylbenzenecarbothioamide
Synonyms
3-ETHYL-THIOBENZAMIDE
CAS Number
885280-20-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29739 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29739 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.720965  H Acceptors
H Donor LogD (pH = 5.5) 2.6717458 
LogD (pH = 7.4) 2.6717477  Log P 2.6717458 
Molar Refractivity 52.7695 cm3 Polarizability 20.186495 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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