1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea

C28H27N5S — CID 139942617

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea (PubChem CID 139942617) has the molecular formula C28H27N5S and a molecular weight of 465.63 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea
• PubChem CID: 139942617
• Molecular Formula: C28H27N5S
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.20
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea
• SMILES: Cc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)c2ccccc2C)cc1
• InChI: InChI=1S/C28H27N5S/c1-21-7-13-25(14-8-21)31-28(34)33(27-6-4-3-5-22(27)2)16-15-26-18-30-20-32(26)19-24-11-9-23(17-29)10-12-24/h3-14,18,20H,15-16,19H2,1-2H3,(H,31,34)
• InChIKey: WMMVFKWQRLGPHM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 56.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	5.87
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-(2-methylphenyl)-3-(4-methylphenyl)thiourea?

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea (CID 139942617) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea.

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

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)c2ccccc2C)cc1.

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

The InChIKey is WMMVFKWQRLGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5S/c1-21-7-13-25(14-8-21)31-28(34)33(27-6-4-3-5-22(27)2)16-15-26-18-30-20-32(26)19-24-11-9-23(17-29)10-12-24/h3-14,18,20H,15-16,19H2,1-2H3,(H,31,34).

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-methylphenyl)-3-(4-methylphenyl)thiourea has a molecular weight of 465.63 g/mol, XLogP of 5.87, 7 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-(2-methylphenyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 139942617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).