1-(thiophene-2-carbonyl)-1,4-diazepane

• ChemBase ID: 77583
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: s1c(ccc1)C(=O)N1CCCNCC1
• Canonical SMILES: O=C(c1cccs1)N1CCNCCC1
• InChI: InChI=1S/C10H14N2OS/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2
• InChIKey: WSYAIIHKVJXWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)-1,4-diazepane
• Synonyms: 1,4-Diazepan-1-yl(thien-2-yl)methanone; 1,4-diazepan-1-yl(2-thienyl)methanone

Database IDs

• CAS Number: 683274-51-3
• MDL Number: MFCD00661819
• PubChem SID: 162042455
• PubChem CID: 2795677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.170744
• LogD (pH = 7.4): -0.5378511
• Log P: 0.708151
• Molar Refractivity: 57.4405 cm^3
• Polarizability: 21.84916 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%