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

C29H24Cl2F3N5S — CID 139942674

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

1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 139942674) has the molecular formula C29H24Cl2F3N5S and a molecular weight of 602.51 g/mol. Its IUPAC name is 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 139942674
• Molecular Formula: C29H24Cl2F3N5S
• Molecular Weight: 602.51 g/mol
• Exact Mass: 601.11
• IUPAC Name: 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: N#Cc1ccc(Cn2cncc2CCCN(Cc2cccc(Cl)c2Cl)C(=S)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C29H24Cl2F3N5S/c30-26-8-1-4-22(27(26)31)18-38(28(40)37-24-6-2-5-23(14-24)29(32,33)34)13-3-7-25-16-36-19-39(25)17-21-11-9-20(15-35)10-12-21/h1-2,4-6,8-12,14,16,19H,3,7,13,17-18H2,(H,37,40)
• InChIKey: SMZUNZCQIQWLHJ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 56.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	7.96
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-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 139942674) is 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

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

The canonical SMILES for 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is N#Cc1ccc(Cn2cncc2CCCN(Cc2cccc(Cl)c2Cl)C(=S)Nc2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is SMZUNZCQIQWLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F3N5S/c30-26-8-1-4-22(27(26)31)18-38(28(40)37-24-6-2-5-23(14-24)29(32,33)34)13-3-7-25-16-36-19-39(25)17-21-11-9-20(15-35)10-12-21/h1-2,4-6,8-12,14,16,19H,3,7,13,17-18H2,(H,37,40).

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

1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 602.51 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 139942674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).