Basic information
- Standard SMILES
CC1=C(C(C)O)C(c2ccc(C#N)cc2)NC(=S)N1c1cccc(C(F)(F)F)c1- InChIKey
JSZCGUUKNPEYRD-UHFFFAOYSA-N- Molecular formula
- C21H18F3N3OS
- Average molar mass
- 417.4 g/mol
- Monoisotopic mass
- 417.11226787
Names & identifiers
- Preferred name
- 4-{5-(1-Hydroxyethyl)-6-methyl-2-thioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-4-pyrimidinyl}benzonitrile
- IUPAC
- 4-[5-(1-hydroxyethyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
Names & synonyms
4-{5-(1-Hydroxyethyl)-6-methyl-2-thioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-4-pyrimidinyl}benzonitrileSCHEMBL2822391
Database identifiers
- PubChem CID
- 10364645
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 706
Related reactions
2 records
Compound notes
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