3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea

C23H25ClF3N5S — CID 5105028

About 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea

3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 5105028) has the molecular formula C23H25ClF3N5S and a molecular weight of 496.00 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
• PubChem CID: 5105028
• Molecular Formula: C23H25ClF3N5S
• Molecular Weight: 496.00 g/mol
• Exact Mass: 495.15
• IUPAC Name: 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
• SMILES: CN(C)c1ccc(CN(CCCn2ccnc2)C(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1
• InChI: InChI=1S/C23H25ClF3N5S/c1-30(2)19-7-4-17(5-8-19)15-32(12-3-11-31-13-10-28-16-31)22(33)29-21-9-6-18(14-20(21)24)23(25,26)27/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,29,33)
• InChIKey: KWTAIUHEWNPBGM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea (CID 5105028) is 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea.

What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea is CN(C)c1ccc(CN(CCCn2ccnc2)C(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1.

What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

The InChIKey is KWTAIUHEWNPBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5S/c1-30(2)19-7-4-17(5-8-19)15-32(12-3-11-31-13-10-28-16-31)22(33)29-21-9-6-18(14-20(21)24)23(25,26)27/h4-10,13-14,16H,3,11-12,15H2,1-2H3,(H,29,33).

What are the key properties of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea?

3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 496.00 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 5105028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).