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

C28H23F4N5S — CID 139942629

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 139942629) has the molecular formula C28H23F4N5S and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 139942629
• Molecular Formula: C28H23F4N5S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: N#Cc1ccc(Cn2cncc2CCN(Cc2cccc(F)c2)C(=S)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H23F4N5S/c29-24-5-1-3-22(13-24)18-36(27(38)35-25-6-2-4-23(14-25)28(30,31)32)12-11-26-16-34-19-37(26)17-21-9-7-20(15-33)8-10-21/h1-10,13-14,16,19H,11-12,17-18H2,(H,35,38)
• InChIKey: XBFUOKGHBFNCAC-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 56.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	6.40
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]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 139942629) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

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

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is N#Cc1ccc(Cn2cncc2CCN(Cc2cccc(F)c2)C(=S)Nc2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is XBFUOKGHBFNCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5S/c29-24-5-1-3-22(13-24)18-36(27(38)35-25-6-2-4-23(14-25)28(30,31)32)12-11-26-16-34-19-37(26)17-21-9-7-20(15-33)8-10-21/h1-10,13-14,16,19H,11-12,17-18H2,(H,35,38).

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 537.59 g/mol, XLogP of 6.40, 8 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]-1-[(3-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 139942629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).