[(E)-[(1-methyl-1H-pyrazol-4-yl)methylidene]amino]thiourea

• ChemBase ID: 262162
• Molecular Formular: C6H9N5S
• Molecular Mass: 183.23416
• Monoisotopic Mass: 183.05786631
• SMILES: n1n(cc(c1)/C=N/NC(=S)N)C
• Canonical SMILES: NC(=S)N/N=C/c1cnn(c1)C
• InChI: InChI=1S/C6H9N5S/c1-11-4-5(3-9-11)2-8-10-6(7)12/h2-4H,1H3,(H3,7,10,12)/b8-2+
• InChIKey: PNVMXCWPCKOFKI-KRXBUXKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[(1-methyl-1H-pyrazol-4-yl)methylidene]amino]thiourea
• IUPAC Traditional name: (E)-[(1-methylpyrazol-4-yl)methylidene]aminothiourea
• Synonyms: [[(1-methyl-1H-pyrazol-4-yl)methylidene]amino]thiourea

Database IDs

• MDL Number: MFCD12913087
• PubChem SID: 164318072
• PubChem CID: 45791988

CALCULATED PROPERTIES

• Acid pKa: 11.70154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09292152
• LogD (pH = 7.4): 0.093139626
• Log P: 0.09314442
• Molar Refractivity: 63.136 cm^3
• Polarizability: 19.01798 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%