diamino-1,3,5-triazine-2-thiol

• ChemBase ID: 234586
• Molecular Formular: C3H5N5S
• Molecular Mass: 143.1703
• Monoisotopic Mass: 143.02656619
• SMILES: n1c(nc(nc1N)N)S
• Canonical SMILES: Nc1nc(N)nc(n1)S
• InChI: InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
• InChIKey: HRIJSYATNFJXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diamino-1,3,5-triazine-2-thiol
• IUPAC Traditional name: diamino-1,3,5-triazine-2-thiol
• Synonyms: 4,6-diamino-1,3,5-triazine-2-thiol

Database IDs

• CAS Number: 767-17-9
• MDL Number: MFCD01678837
• PubChem SID: 164290496
• PubChem CID: 3000734

CALCULATED PROPERTIES

• Acid pKa: 8.748185
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.32599393
• LogD (pH = 7.4): 0.30910328
• Log P: 0.32744536
• Molar Refractivity: 39.7702 cm^3
• Polarizability: 13.083395 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0030

Product Information

• Purity: 95%