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

• ChemBase ID: 230567
• Molecular Formular: C15H23N5O4S2
• Molecular Mass: 401.50422
• Monoisotopic Mass: 401.11914624
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCOCC2)cc1)NC(=S)NN
• Canonical SMILES: NNC(=S)Nc1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H23N5O4S2/c16-18-15(25)17-13-11-12(26(21,22)20-5-9-24-10-6-20)1-2-14(13)19-3-7-23-8-4-19/h1-2,11H,3-10,16H2,(H2,17,18,25)
• InChIKey: RVSZOTAYWUUWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964200
• PubChem SID: 164286477
• PubChem CID: 3838040

CALCULATED PROPERTIES

• Acid pKa: 9.138094
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.18881053
• LogD (pH = 7.4): 0.1876794
• Log P: 0.1952304
• Molar Refractivity: 106.6016 cm^3
• Polarizability: 40.437775 Å^3
• Polar Surface Area: 109.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.475

Product Information

• Purity: 95%