3-amino-1-[4-(morpholine-4-sulfonyl)phenyl]thiourea

• ChemBase ID: 230949
• Molecular Formular: C11H16N4O3S2
• Molecular Mass: 316.39974
• Monoisotopic Mass: 316.06638239
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)NN)cc1
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H16N4O3S2/c12-14-11(19)13-9-1-3-10(4-2-9)20(16,17)15-5-7-18-8-6-15/h1-4H,5-8,12H2,(H2,13,14,19)
• InChIKey: PDDBWJBHBCGFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(morpholine-4-sulfonyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[4-(morpholine-4-sulfonyl)phenyl]thiourea
• Synonyms: N-[4-(morpholin-4-ylsulfonyl)phenyl]hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03964669
• PubChem SID: 164286859
• PubChem CID: 2384543

CALCULATED PROPERTIES

• Acid pKa: 9.39319
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2993069
• LogD (pH = 7.4): 0.30143705
• Log P: 0.30568698
• Molar Refractivity: 83.0985 cm^3
• Polarizability: 31.94245 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%