4-amino-6-cyclopropyl-1,6-dihydro-1,3,5-triazine-2-thiol

• ChemBase ID: 36687
• Molecular Formular: C6H10N4S
• Molecular Mass: 170.2354
• Monoisotopic Mass: 170.06261734
• SMILES: N1=C(N=C(NC1C1CC1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)C1CC1)N
• InChI: InChI=1S/C6H10N4S/c7-5-8-4(3-1-2-3)9-6(11)10-5/h3-4H,1-2H2,(H4,7,8,9,10,11)
• InChIKey: AZQIONPWLYOBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027962
• PubChem SID: 160999994
• PubChem CID: 25220368

CALCULATED PROPERTIES

• Acid pKa: 2.5486636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3284782
• LogD (pH = 7.4): 1.3289571
• Log P: 1.3289616
• Molar Refractivity: 44.7723 cm^3
• Polarizability: 17.163082 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