4-(3-amino-1,2,4-triazin-5-yl)benzene-1-carbothioamide

• ChemBase ID: 281513
• Molecular Formular: C10H9N5S
• Molecular Mass: 231.27696
• Monoisotopic Mass: 231.05786631
• SMILES: n1c(nncc1c1ccc(C(=S)N)cc1)N
• Canonical SMILES: Nc1nncc(n1)c1ccc(cc1)C(=S)N
• InChI: InChI=1S/C10H9N5S/c11-9(16)7-3-1-6(2-4-7)8-5-13-15-10(12)14-8/h1-5H,(H2,11,16)(H2,12,14,15)
• InChIKey: YTSKPLKDLDSHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1,2,4-triazin-5-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(3-amino-1,2,4-triazin-5-yl)benzenecarbothioamide
• Synonyms: 4-(3-amino-1,2,4-triazin-5-yl)benzenecarbothioamide

Database IDs

• MDL Number: MFCD13196328
• PubChem SID: 180667044
• PubChem CID: 45792649

CALCULATED PROPERTIES

• Acid pKa: 12.180476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6932189
• LogD (pH = 7.4): 0.69341505
• Log P: 0.6934111
• Molar Refractivity: 69.0655 cm^3
• Polarizability: 25.962952 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%