(2H3)methyl N-({[(2H3)methoxycarbonyl]amino}({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]imino})methyl)carbamate

• ChemBase ID: 157355
• Molecular Formular: C20H22N4O6S
• Molecular Mass: 446.47688
• Monoisotopic Mass: 446.12600544
• SMILES: COC(=O)NC(=Nc1ccc(cc1NC(=O)COC)Sc1ccccc1)NC(=O)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1N=C(NC(=O)OC)NC(=O)OC)Sc1ccccc1
• InChI: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
• InChIKey: HMCCXLBXIJMERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl N-({[(^2H₃)methoxycarbonyl]amino}({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]imino})methyl)carbamate
• IUPAC Traditional name: (^2H₃)methyl N-({[(^2H₃)methoxycarbonyl]amino}({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]imino})methyl)carbamate
• Synonyms: N-{2-[2,3-Bis-(methoxy-d3-carbonyl)-guanido]-5-(phenylthio)-phenyl}-2-methoxyacetamide; Febantel-d6; N-{2-[2,3-双-(甲氧基-d3-羰基)-胍基]-5-(苯硫基)-苯基}-2-甲氧基乙酰胺; 苯硫胍-d6

Database IDs

• CAS Number: 1173021-79-8
• MDL Number: MFCD16652534
• PubChem SID: 162251492
• PubChem CID: 71312453

CALCULATED PROPERTIES

• Acid pKa: 9.479992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1660216
• LogD (pH = 7.4): 3.1628735
• Log P: 3.1660619
• Molar Refractivity: 118.2677 cm^3
• Polarizability: 44.178463 Å^3
• Polar Surface Area: 127.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C20D6H16N4O6S

DETAILS

Sigma Aldrich - 32729

Legal Information
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