4-(morpholin-4-yl)benzene-1-carbothioamide

• ChemBase ID: 101113
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: N1(c2ccc(C(=S)N)cc2)CCOCC1
• Canonical SMILES: NC(=S)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C11H14N2OS/c12-11(15)9-1-3-10(4-2-9)13-5-7-14-8-6-13/h1-4H,5-8H2,(H2,12,15)
• InChIKey: KOPFTYFPHHZQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(morpholin-4-yl)benzenecarbothioamide
• Synonyms: 4-morpholinobenzenecarbothioamide

Database IDs

• CAS Number: 519056-60-1
• MDL Number: MFCD04115379
• PubChem SID: 162087156
• PubChem CID: 2795360

CALCULATED PROPERTIES

• Acid pKa: 13.347224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.603293
• LogD (pH = 7.4): 1.6032995
• Log P: 1.6032991
• Molar Refractivity: 66.6304 cm^3
• Polarizability: 25.001116 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%