4-amino-6-(3-chlorophenyl)-1,6-dihydro-1,3,5-triazine-2-thiol

• ChemBase ID: 36644
• Molecular Formular: C9H9ClN4S
• Molecular Mass: 240.71256
• Monoisotopic Mass: 240.02364499
• SMILES: N1=C(N=C(NC1c1cc(Cl)ccc1)S)N
• Canonical SMILES: Clc1cccc(c1)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C9H9ClN4S/c10-6-3-1-2-5(4-6)7-12-8(11)14-9(15)13-7/h1-4,7H,(H4,11,12,13,14,15)
• InChIKey: WXXYVYUJBXBLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(3-chlorophenyl)-1,6-dihydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-amino-6-(3-chlorophenyl)-1,6-dihydro-1,3,5-triazine-2-thiol
• Synonyms: 4-Amino-6-(3-chlorophenyl)-1,6-dihydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD09598736
• PubChem SID: 160999951
• PubChem CID: 23102371

CALCULATED PROPERTIES

• Acid pKa: 2.1802766
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9910462
• LogD (pH = 7.4): 2.9912517
• Log P: 2.9912531
• Molar Refractivity: 62.1925 cm^3
• Polarizability: 23.821093 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false