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76254-70-1 molecular structure
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2-(4-nitrophenyl)ethanethioamide

ChemBase ID: 81444
Molecular Formular: C8H8N2O2S
Molecular Mass: 196.22632
Monoisotopic Mass: 196.03064851
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)CC(=S)N)[O-]
Canonical SMILES:
NC(=S)Cc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C8H8N2O2S/c9-8(13)5-6-1-3-7(4-2-6)10(11)12/h1-4H,5H2,(H2,9,13)
InChIKey:
NTDKSXYIORROEJ-UHFFFAOYSA-N

Cite this record

CBID:81444 http://www.chembase.cn/molecule-81444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenyl)ethanethioamide
IUPAC Traditional name
2-(4-nitrophenyl)ethanethioamide
Synonyms
2-(4-nitrophenyl)ethanethioamide
2-(4-Nitrophenyl)ethanethioamide
4-(2-Amino-2-thioxoethyl)nitrobenzene
2-(4-Nitrophenyl)thioacetamide
CAS Number
76254-70-1
MDL Number
MFCD00278445
PubChem SID
162068563
PubChem CID
2777337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.597952  H Acceptors
H Donor LogD (pH = 5.5) 1.633487 
LogD (pH = 7.4) 1.6334895  Log P 1.6339053 
Molar Refractivity 54.5034 cm3 Polarizability 20.434347 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful 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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