3-amino-1-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]thiourea

• ChemBase ID: 230574
• Molecular Formular: C11H15ClN4O3S2
• Molecular Mass: 350.8448
• Monoisotopic Mass: 350.02741004
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=S)NN)c(cc1)Cl
• Canonical SMILES: NNC(=S)Nc1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H15ClN4O3S2/c12-9-2-1-8(7-10(9)14-11(20)15-13)21(17,18)16-3-5-19-6-4-16/h1-2,7H,3-6,13H2,(H2,14,15,20)
• InChIKey: NBHPCRXRJNRGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]thiourea
• Synonyms: N-[2-chloro-5-(morpholin-4-ylsulfonyl)phenyl]hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD06654913
• PubChem SID: 164286484
• PubChem CID: 4254917

CALCULATED PROPERTIES

• Acid pKa: 9.050546
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.90329045
• LogD (pH = 7.4): 0.90053135
• Log P: 0.9097317
• Molar Refractivity: 87.9033 cm^3
• Polarizability: 33.881355 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%