1-(1H-indol-5-yl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase ID: 36497
• Molecular Formular: C14H15N3S
• Molecular Mass: 257.354
• Monoisotopic Mass: 257.0986685
• SMILES: C1(=NC(C=CN1c1cc2c([nH]cc2)cc1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H15N3S/c1-14(2)6-8-17(13(18)16-14)11-3-4-12-10(9-11)5-7-15-12/h3-9,15H,1-2H3,(H,16,18)
• InChIKey: VQIAVQKHEJAPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-yl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC Traditional name: 1-(1H-indol-5-yl)-4,4-dimethylpyrimidine-2-thiol
• Synonyms: 1-(1H-Indol-5-yl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12027773
• PubChem SID: 160999804
• PubChem CID: 25220181

CALCULATED PROPERTIES

• Acid pKa: 6.952216
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4556115
• LogD (pH = 7.4): 3.0503674
• Log P: 3.5301669
• Molar Refractivity: 78.4005 cm^3
• Polarizability: 30.599396 Å^3
• Polar Surface Area: 31.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false