[(propan-2-ylidene)amino]thiourea

• ChemBase ID: 125600
• Molecular Formular: C4H9N3S
• Molecular Mass: 131.19936
• Monoisotopic Mass: 131.0517183
• SMILES: S=C(N)NN=C(C)C
• Canonical SMILES: NC(=S)NN=C(C)C
• InChI: InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
• InChIKey: FQUDPIIGGVBZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(propan-2-ylidene)amino]thiourea
• IUPAC Traditional name: acetone thiosemicarbazone
• Synonyms: Acetone thiosemicarbazide; Dimethyl ketone thiosemicarbazone; Thiosemicarbazone acetone; NSC 711; 2-(1-Methylethylidene)hydrazinecarbothioamide; Acetone thiosemicarbazone

Database IDs

• CAS Number: 1752-30-3
• EC Number: 217-137-9
• PubChem SID: 162219950
• PubChem CID: 2770166
• CHEMBL: 500557
• Chemspider ID: 2050659
• Wikipedia Title: Acetone_thiosemicarbazone

CALCULATED PROPERTIES

• Acid pKa: 11.745679
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.08340364
• LogD (pH = 7.4): 0.085782126
• Log P: 0.085816
• Molar Refractivity: 37.7854 cm^3
• Polarizability: 14.536392 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystals
• Melting Point: 172-175 °C

Safety Information

• Risk Statements: R21 R25 R26
• Safety Statements: S22 S28 S36/37/39 S45
• Main Hazard: Toxic