-
ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
-
ChemBase ID:
56224
-
Molecular Formular:
C14H16N2O2S
-
Molecular Mass:
276.35404
-
Monoisotopic Mass:
276.09324876
-
SMILES and InChIs
SMILES:
C1(=C(NC(=S)NC1c1ccccc1)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChI:
InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)
InChIKey:
QMFBVGUFEGVPNG-UHFFFAOYSA-N
-
Cite this record
CBID:56224 http://www.chembase.cn/molecule-56224.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
|
|
|
IUPAC Traditional name
|
ethyl 4-methyl-6-phenyl-2-sulfanylidene-3,6-dihydro-1H-pyrimidine-5-carboxylate
|
|
|
Synonyms
|
Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
|
ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
10.881581
|
H Acceptors
|
1
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.1301703
|
LogD (pH = 7.4)
|
2.130045
|
Log P
|
2.130172
|
Molar Refractivity
|
79.4248 cm3
|
Polarizability
|
30.560963 Å3
|
Polar Surface Area
|
50.36 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PATENTS
PATENTS
PubChem Patent
Google Patent