4-(methylsulfanyl)-1,3,5-triazin-2-amine

• ChemBase ID: 36701
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: n1cnc(nc1N)SC
• Canonical SMILES: CSc1nc(N)ncn1
• InChI: InChI=1S/C4H6N4S/c1-9-4-7-2-6-3(5)8-4/h2H,1H3,(H2,5,6,7,8)
• InChIKey: SQROAKSRUALIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-1,3,5-triazin-2-amine
• Synonyms: 4-(Methylthio)-1,3,5-triazin-2-amine; 4-(Methylthio)-1,3,5-triazin-2-amine; 4-(methylsulfanyl)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 27282-89-9
• MDL Number: MFCD09971319
• PubChem SID: 161000008
• PubChem CID: 13043047

CALCULATED PROPERTIES

• Acid pKa: 15.435549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0109601
• LogD (pH = 7.4): 1.0125747
• Log P: 1.0125953
• Molar Refractivity: 39.8729 cm^3
• Polarizability: 13.747765 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.067

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H6N4S

DETAILS

Sigma Aldrich - CBR00308

Other Notes
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Legal Information
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