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

C25H26F3N5S — CID 139942691

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 139942691) has the molecular formula C25H26F3N5S and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• PubChem CID: 139942691
• Molecular Formula: C25H26F3N5S
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.19
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• SMILES: CCCNC(=S)N(CCc1cncn1Cc1ccc(C#N)cc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H26F3N5S/c1-2-12-31-24(34)32(17-21-5-3-4-6-23(21)25(26,27)28)13-11-22-15-30-18-33(22)16-20-9-7-19(14-29)8-10-20/h3-10,15,18H,2,11-13,16-17H2,1H3,(H,31,34)
• InChIKey: GMYBLUDIVSRYFQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 56.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 139942691) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

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

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is CCCNC(=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-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The InChIKey is GMYBLUDIVSRYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5S/c1-2-12-31-24(34)32(17-21-5-3-4-6-23(21)25(26,27)28)13-11-22-15-30-18-33(22)16-20-9-7-19(14-29)8-10-20/h3-10,15,18H,2,11-13,16-17H2,1H3,(H,31,34).

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 485.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 139942691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).