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MFCD09809278 molecular structure
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4-phenylbutanethioamide

ChemBase ID: 270597
Molecular Formular: C10H13NS
Molecular Mass: 179.28192
Monoisotopic Mass: 179.07687042
SMILES and InChIs

SMILES:
C(=S)(N)CCCc1ccccc1
Canonical SMILES:
NC(=S)CCCc1ccccc1
InChI:
InChI=1S/C10H13NS/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)
InChIKey:
QYISHIDCUIUQJO-UHFFFAOYSA-N

Cite this record

CBID:270597 http://www.chembase.cn/molecule-270597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylbutanethioamide
IUPAC Traditional name
4-phenylbutanethioamide
Synonyms
4-phenylbutanethioamide
MDL Number
MFCD09809278
PubChem SID
164326507
PubChem CID
22282378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69585 external link Add to cart Please log in.
Data Source Data ID
PubChem 22282378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.020391  H Acceptors
H Donor LogD (pH = 5.5) 2.5830426 
LogD (pH = 7.4) 2.5830436  Log P 2.5830584 
Molar Refractivity 56.3807 cm3 Polarizability 22.332272 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
59 - 61°C expand Show data source
Hydrophobicity(logP)
2.222 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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