1,3,5-triazine-2,4,6-trithiol amine

• ChemBase ID: 108613
• Molecular Formular: C3H6N4S3
• Molecular Mass: 194.30154
• Monoisotopic Mass: 193.97545921
• SMILES: N.Sc1nc(S)nc(S)n1
• Canonical SMILES: Sc1nc(S)nc(n1)S.N
• InChI: InChI=1S/C3H3N3S3.H3N/c7-1-4-2(8)6-3(9)5-1;/h(H3,4,5,6,7,8,9);1H3
• InChIKey: AHKAKTYQBHVEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4,6-trithiol amine
• IUPAC Traditional name: trithiocyanuric acid amine
• Synonyms: AMMONIUM THIONURATE

Database IDs

• PubChem SID: 162106204
• PubChem CID: 19105671

CALCULATED PROPERTIES

• Acid pKa: 7.967522
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1702888
• LogD (pH = 7.4): 2.068555
• Log P: 2.1717117
• Molar Refractivity: 46.389 cm^3
• Polarizability: 16.916624 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208071

MP Biomedicals Rare Chemical collection