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77671-31-9 molecular structure
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4-methyl-5-(4-methylbenzenecarbothioyl)-2,3-dihydro-1H-imidazol-2-one

ChemBase ID: 798374
Molecular Formular: C12H12N2OS
Molecular Mass: 232.30148
Monoisotopic Mass: 232.06703401
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c(c1C(=S)c1ccc(cc1)C)C
Canonical SMILES:
S=C(c1[nH]c(=O)[nH]c1C)c1ccc(cc1)C
InChI:
InChI=1S/C12H12N2OS/c1-7-3-5-9(6-4-7)11(16)10-8(2)13-12(15)14-10/h3-6H,1-2H3,(H2,13,14,15)
InChIKey:
CQYXGYOVQMXXAV-UHFFFAOYSA-N

Cite this record

CBID:798374 http://www.chembase.cn/molecule-798374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-(4-methylbenzenecarbothioyl)-2,3-dihydro-1H-imidazol-2-one
IUPAC Traditional name
4-methyl-5-(4-methylbenzenecarbothioyl)-1,3-dihydroimidazol-2-one
Synonyms
1,3-dihydro-4-methyl-5-(4-methylthiobenzoyl)-2h-imidazol-2-one
CAS Number
77671-31-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11038 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11038 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.073153  H Acceptors
H Donor LogD (pH = 5.5) 2.6193433 
LogD (pH = 7.4) 2.6185026  Log P 2.619354 
Molar Refractivity 70.3182 cm3 Polarizability 26.10511 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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