1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea

C37H41F3N6OS — CID 57308645

About 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 57308645) has the molecular formula C37H41F3N6OS and a molecular weight of 674.84 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea
• PubChem CID: 57308645
• Molecular Formula: C37H41F3N6OS
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.30
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea
• SMILES: CC(C)CCCN(Cc1ccccc1C(F)(F)F)N(C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(=S)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C37H41F3N6OS/c1-26(2)8-7-19-45(24-31-9-5-6-10-34(31)37(38,39)40)46(36(48)43-32-17-15-30(16-18-32)27(3)4)35(47)20-33-22-42-25-44(33)23-29-13-11-28(21-41)12-14-29/h5-6,9-18,22,25-27H,7-8,19-20,23-24H2,1-4H3,(H,43,48)
• InChIKey: YLQZTPIOYXKLEF-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 57308645) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

What is the SMILES notation for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea?

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)CCCN(Cc1ccccc1C(F)(F)F)N(C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(=S)Nc1ccc(C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea?

The InChIKey is YLQZTPIOYXKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N6OS/c1-26(2)8-7-19-45(24-31-9-5-6-10-34(31)37(38,39)40)46(36(48)43-32-17-15-30(16-18-32)27(3)4)35(47)20-33-22-42-25-44(33)23-29-13-11-28(21-41)12-14-29/h5-6,9-18,22,25-27H,7-8,19-20,23-24H2,1-4H3,(H,43,48).

What are the key properties of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea?

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 674.84 g/mol, XLogP of 8.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-1-[4-methylpentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 57308645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).