{[(3-aminopyridin-2-yl)methylidene]amino}thiourea

• ChemBase ID: 125366
• Molecular Formular: C7H9N5S
• Molecular Mass: 195.24486
• Monoisotopic Mass: 195.05786631
• SMILES: S=C(N/N=C/c1ncccc1N)N
• Canonical SMILES: NC(=S)N/N=C/c1ncccc1N
• InChI: InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
• InChIKey: XMYKNCNAZKMVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3-aminopyridin-2-yl)methylidene]amino}thiourea; [(E)-[(3-aminopyridin-2-yl)methylidene]amino]thiourea
• IUPAC Traditional name: [(3-aminopyridin-2-yl)methylidene]aminothiourea; (E)-[(3-aminopyridin-2-yl)methylidene]aminothiourea
• Synonyms: 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone; 3-AP; Triapine

Database IDs

• CAS Number: 236392-56-6
• PubChem SID: 162219716
• PubChem CID: 9571836
• CHEMBL: 231616
• Chemspider ID: 7846300
• Wikipedia Title: 3-Aminopyridine-2-carboxaldehyde_thiosemicarbazone

CALCULATED PROPERTIES

• Acid pKa: 11.666763
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.18579768
• LogD (pH = 7.4): 0.29168943
• Log P: 0.29322907
• Molar Refractivity: 56.3909 cm^3
• Polarizability: 20.686174 Å^3
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: DNA/RNA Synthesis

Product Information

• Salt Data: Free Base