N-(carbamothioylamino)formamide

• ChemBase ID: 79809
• Molecular Formular: C2H5N3OS
• Molecular Mass: 119.1456
• Monoisotopic Mass: 119.0153328
• SMILES: S=C(NNC=O)N
• Canonical SMILES: O=CNNC(=S)N
• InChI: InChI=1S/C2H5N3OS/c3-2(7)5-4-1-6/h1H,(H,4,6)(H3,3,5,7)
• InChIKey: KSKPFCYLLBRSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamothioylamino)formamide
• IUPAC Traditional name: N-(carbamothioylamino)formamide
• Synonyms: 2-formylhydrazine-1-carbothioamide; FORMYLTHIOSEMICARBAZIDE; N-(carbamothioylamino)formamide

Database IDs

• CAS Number: 2302-84-3
• MDL Number: MFCD00020995
• PubChem SID: 162044572
• PubChem CID: 2775486

CALCULATED PROPERTIES

• Acid pKa: 12.08553
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -1.1121124
• LogD (pH = 7.4): -1.11212
• Log P: -1.1121124
• Molar Refractivity: 29.5089 cm^3
• Polarizability: 11.375412 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.481

Product Information

• Purity: 95%