4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine

• ChemBase ID: 179876
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: C(=S)(c1cc(c(c(c1)OC)OC)OC)N1CCOCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=S)N1CCOCC1
• InChI: InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3
• InChIKey: MVOUIYUWRXPNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine
• IUPAC Traditional name: 4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine
• Synonyms: Sulmetozin; Clositol; Tolentil; Tresanil; Trizinoral; Tritiozine

Database IDs

• CAS Number: 35619-65-9
• PubChem SID: 164235786
• PubChem CID: 65790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4695935
• LogD (pH = 7.4): 1.4695935
• Log P: 1.4695935
• Molar Refractivity: 81.3848 cm^3
• Polarizability: 31.428257 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Gastric-secretion inhibitor

Product Information

• Application(s): Gastric antisecretory agent; Tranquilliser

REFERENCES

• Ger. Pat., 1972, ISF, 2 102 246; CA, 76, 99690d, (synth, pharmacol)
• Pilferi, G. et al., Eur. J. Med. Chem. (Chim. Ther.), 1973, 8, 462, (synth, pharmacol)
• Pellegrini, R., J. Int. Med. Res., 1979, 7, 452, (rev)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 910
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, TNP275