1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea

C27H36F3N5O2S — CID 143204083

About 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea

1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea (PubChem CID 143204083) has the molecular formula C27H36F3N5O2S and a molecular weight of 551.68 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
• PubChem CID: 143204083
• Molecular Formula: C27H36F3N5O2S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.25
• IUPAC Name: 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
• SMILES: CCOCCC(C)Cn1c(C(F)(F)F)nc2cc(N(C)Sc3ccc(NC(=O)NC(C)(C)C)cc3)ccc21
• InChI: InChI=1S/C27H36F3N5O2S/c1-7-37-15-14-18(2)17-35-23-13-10-20(16-22(23)32-24(35)27(28,29)30)34(6)38-21-11-8-19(9-12-21)31-25(36)33-26(3,4)5/h8-13,16,18H,7,14-15,17H2,1-6H3,(H2,31,33,36)
• InChIKey: ZEXMYRXZPVBZNM-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea?

The IUPAC name of 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea (CID 143204083) is 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea.

What is the SMILES notation for 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea?

The canonical SMILES for 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea is CCOCCC(C)Cn1c(C(F)(F)F)nc2cc(N(C)Sc3ccc(NC(=O)NC(C)(C)C)cc3)ccc21.

What is the InChIKey of 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea?

The InChIKey is ZEXMYRXZPVBZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O2S/c1-7-37-15-14-18(2)17-35-23-13-10-20(16-22(23)32-24(35)27(28,29)30)34(6)38-21-11-8-19(9-12-21)31-25(36)33-26(3,4)5/h8-13,16,18H,7,14-15,17H2,1-6H3,(H2,31,33,36).

What are the key properties of 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea?

1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea has a molecular weight of 551.68 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea is sourced from PubChem (CID 143204083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).