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

• ChemBase ID: 36648
• Molecular Formular: C9H8Cl2N4S
• Molecular Mass: 275.15762
• Monoisotopic Mass: 273.98467264
• SMILES: N1=C(N=C(NC1c1c(cc(cc1)Cl)Cl)S)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C9H8Cl2N4S/c10-4-1-2-5(6(11)3-4)7-13-8(12)15-9(16)14-7/h1-3,7H,(H4,12,13,14,15,16)
• InChIKey: CITTXUAYYNTUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027923
• PubChem SID: 160999955
• PubChem CID: 25220330

CALCULATED PROPERTIES

• Acid pKa: 1.9334931
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5951815
• LogD (pH = 7.4): 3.5952976
• Log P: 3.595298
• Molar Refractivity: 66.9973 cm^3
• Polarizability: 25.754084 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