(2-aminothiophene-3-carbonyl)urea

• ChemBase ID: 26747
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: c1(C(=O)NC(=O)N)c(scc1)N
• Canonical SMILES: NC(=O)NC(=O)c1ccsc1N
• InChI: InChI=1S/C6H7N3O2S/c7-4-3(1-2-12-4)5(10)9-6(8)11/h1-2H,7H2,(H3,8,9,10,11)
• InChIKey: OAWUKGOACZAMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminothiophene-3-carbonyl)urea
• IUPAC Traditional name: 2-aminothiophene-3-carbonylurea
• Synonyms: 2-Amino-N-(aminocarbonyl)thiophene-3-carboxamide

Database IDs

• CAS Number: 590358-27-3
• MDL Number: MFCD03946152
• PubChem SID: 160990054
• PubChem CID: 4467268

CALCULATED PROPERTIES

• Acid pKa: 10.571058
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.24645706
• LogD (pH = 7.4): 0.24617127
• Log P: 0.24646086
• Molar Refractivity: 44.3451 cm^3
• Polarizability: 16.188837 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false