1-(2,3-dichlorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36459
• Molecular Formular: C12H12Cl2N2S
• Molecular Mass: 287.20808
• Monoisotopic Mass: 286.00982475
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C12H12Cl2N2S/c1-12(2)6-7-16(11(17)15-12)9-5-3-4-8(13)10(9)14/h3-7H,1-2H3,(H,15,17)
• InChIKey: WISTWCNXVCSNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(2,3-dichlorophenyl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(2,3-Dichlorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027735
• PubChem SID: 160999766
• PubChem CID: 25220120

CALCULATED PROPERTIES

• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.3241553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5862107
• LogD (pH = 7.4): 3.8042526
• Log P: 4.6394944
• Molar Refractivity: 76.9236 cm^3
• Polarizability: 29.133545 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false