(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)urea

• ChemBase ID: 26763
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NC(=O)N
• Canonical SMILES: NC(=O)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C14H21N3O2S/c1-14(2,3)7-4-5-8-9(6-7)20-11(15)10(8)12(18)17-13(16)19/h7H,4-6,15H2,1-3H3,(H3,16,17,18,19)
• InChIKey: REQQPQMLFQGGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)urea
• IUPAC Traditional name: 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylurea
• Synonyms: 2-Amino-N-(aminocarbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD04054529
• PubChem SID: 160990070
• PubChem CID: 17371219

CALCULATED PROPERTIES

• Acid pKa: 10.511702
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1498032
• LogD (pH = 7.4): 3.1494753
• Log P: 3.1498084
• Molar Refractivity: 79.9387 cm^3
• Polarizability: 29.903822 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false