N-(4-{[(carbamothioylamino)imino]methyl}phenyl)acetamide

• ChemBase ID: 104696
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N
• Canonical SMILES: CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N
• InChI: InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)
• InChIKey: SRVJKTDHMYAMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(carbamothioylamino)imino]methyl}phenyl)acetamide
• IUPAC Traditional name: tubin
• Synonyms: 4'-Formylacetanilide thiosemicarbazone; THIACETAZONE

Database IDs

• CAS Number: 104-06-3
• EC Number: 203-170-6
• PubChem SID: 162091776
• PubChem CID: 9568512

CALCULATED PROPERTIES

• Acid pKa: 11.707653
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.90257245
• LogD (pH = 7.4): 0.90298504
• Log P: 0.90299475
• Molar Refractivity: 69.0956 cm^3
• Polarizability: 25.316633 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AE3850000

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02156844

Purity: 97%