1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C27H30F3N5OS — CID 139942622

About 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 139942622) has the molecular formula C27H30F3N5OS and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• PubChem CID: 139942622
• Molecular Formula: C27H30F3N5OS
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.21
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• SMILES: CCOCCCNC(=S)N(CCc1cncn1Cc1ccc(C#N)cc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H30F3N5OS/c1-2-36-15-5-13-33-26(37)34(19-23-6-3-4-7-25(23)27(28,29)30)14-12-24-17-32-20-35(24)18-22-10-8-21(16-31)9-11-22/h3-4,6-11,17,20H,2,5,12-15,18-19H2,1H3,(H,33,37)
• InChIKey: PXSZDFBQOORQOH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 66.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 139942622) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

What is the SMILES notation for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is CCOCCCNC(=S)N(CCc1cncn1Cc1ccc(C#N)cc1)Cc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The InChIKey is PXSZDFBQOORQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5OS/c1-2-36-15-5-13-33-26(37)34(19-23-6-3-4-7-25(23)27(28,29)30)14-12-24-17-32-20-35(24)18-22-10-8-21(16-31)9-11-22/h3-4,6-11,17,20H,2,5,12-15,18-19H2,1H3,(H,33,37).

What are the key properties of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 529.63 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 139942622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).