N-(3-carbamothioylphenyl)-2-(morpholin-4-yl)acetamide

• ChemBase ID: 249880
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: C(=S)(c1cc(NC(=O)CN2CCOCC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)C(=S)N)CN1CCOCC1
• InChI: InChI=1S/C13H17N3O2S/c14-13(19)10-2-1-3-11(8-10)15-12(17)9-16-4-6-18-7-5-16/h1-3,8H,4-7,9H2,(H2,14,19)(H,15,17)
• InChIKey: JVECJBBUSHVGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamothioylphenyl)-2-(morpholin-4-yl)acetamide
• IUPAC Traditional name: N-(3-carbamothioylphenyl)-2-(morpholin-4-yl)acetamide
• Synonyms: N-[3-(aminocarbonothioyl)phenyl]-2-morpholin-4-ylacetamide

Database IDs

• MDL Number: MFCD07325394
• PubChem SID: 164305790
• PubChem CID: 4962766

CALCULATED PROPERTIES

• Acid pKa: 12.276764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48804083
• LogD (pH = 7.4): 0.62245476
• Log P: 0.6244641
• Molar Refractivity: 80.4938 cm^3
• Polarizability: 30.266556 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.793

Product Information

• Purity: 95%