3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea

C22H22ClF3N4S — CID 4123623

About 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea

3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea (PubChem CID 4123623) has the molecular formula C22H22ClF3N4S and a molecular weight of 466.96 g/mol. Its IUPAC name is 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
• PubChem CID: 4123623
• Molecular Formula: C22H22ClF3N4S
• Molecular Weight: 466.96 g/mol
• Exact Mass: 466.12
• IUPAC Name: 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
• SMILES: Cc1ccccc1CN(CCCn1ccnc1)C(=S)Nc1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C22H22ClF3N4S/c1-16-5-2-3-6-17(16)14-30(11-4-10-29-12-9-27-15-29)21(31)28-20-13-18(23)7-8-19(20)22(24,25)26/h2-3,5-9,12-13,15H,4,10-11,14H2,1H3,(H,28,31)
• InChIKey: UIMYOONCOXSEPL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?

The IUPAC name of 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea (CID 4123623) is 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea.

What is the SMILES notation for 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?

The canonical SMILES for 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea is Cc1ccccc1CN(CCCn1ccnc1)C(=S)Nc1cc(Cl)ccc1C(F)(F)F.

What is the InChIKey of 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?

The InChIKey is UIMYOONCOXSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4S/c1-16-5-2-3-6-17(16)14-30(11-4-10-29-12-9-27-15-29)21(31)28-20-13-18(23)7-8-19(20)22(24,25)26/h2-3,5-9,12-13,15H,4,10-11,14H2,1H3,(H,28,31).

What are the key properties of 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea?

3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea has a molecular weight of 466.96 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea is sourced from PubChem (CID 4123623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).