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438216-06-9 molecular structure
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5-methyl-4-phenylthiophene-3-carbohydrazide

ChemBase ID: 27290
Molecular Formular: C12H12N2OS
Molecular Mass: 232.30148
Monoisotopic Mass: 232.06703401
SMILES and InChIs

SMILES:
c1(c(c(sc1)C)c1ccccc1)C(=O)NN
Canonical SMILES:
NNC(=O)c1csc(c1c1ccccc1)C
InChI:
InChI=1S/C12H12N2OS/c1-8-11(9-5-3-2-4-6-9)10(7-16-8)12(15)14-13/h2-7H,13H2,1H3,(H,14,15)
InChIKey:
KGAMHXSRDCLOAM-UHFFFAOYSA-N

Cite this record

CBID:27290 http://www.chembase.cn/molecule-27290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-4-phenylthiophene-3-carbohydrazide
IUPAC Traditional name
5-methyl-4-phenylthiophene-3-carbohydrazide
Synonyms
5-Methyl-4-phenylthiophene-3-carbohydrazide
CAS Number
438216-06-9
MDL Number
MFCD03419884
PubChem SID
160990597
PubChem CID
3614438

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3614438 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.994541  H Acceptors
H Donor LogD (pH = 5.5) 2.6002219 
LogD (pH = 7.4) 2.6009295  Log P 2.6009386 
Molar Refractivity 66.9188 cm3 Polarizability 25.957813 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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