1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C32H31F3N6OS — CID 158995245

About 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 158995245) has the molecular formula C32H31F3N6OS and a molecular weight of 604.70 g/mol. Its IUPAC name is 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• PubChem CID: 158995245
• Molecular Formula: C32H31F3N6OS
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.22
• IUPAC Name: 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• SMILES: N#Cc1ccc(Cn2cncc2CC(=O)[C@@H](CCN)CN(Cc2ccccc2C(F)(F)F)C(=S)Nc2ccccc2)cc1
• InChI: InChI=1S/C32H31F3N6OS/c33-32(34,35)29-9-5-4-6-25(29)20-40(31(43)39-27-7-2-1-3-8-27)21-26(14-15-36)30(42)16-28-18-38-22-41(28)19-24-12-10-23(17-37)11-13-24/h1-13,18,22,26H,14-16,19-21,36H2,(H,39,43)/t26-/m0/s1
• InChIKey: JQQWHHAJAGEHKG-SANMLTNESA-N
• XLogP: 5.80
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The IUPAC name of 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 158995245) is 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

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

The canonical SMILES for 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is N#Cc1ccc(Cn2cncc2CC(=O)[C@@H](CCN)CN(Cc2ccccc2C(F)(F)F)C(=S)Nc2ccccc2)cc1.

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

The InChIKey is JQQWHHAJAGEHKG-SANMLTNESA-N. The full InChI is InChI=1S/C32H31F3N6OS/c33-32(34,35)29-9-5-4-6-25(29)20-40(31(43)39-27-7-2-1-3-8-27)21-26(14-15-36)30(42)16-28-18-38-22-41(28)19-24-12-10-23(17-37)11-13-24/h1-13,18,22,26H,14-16,19-21,36H2,(H,39,43)/t26-/m0/s1.

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

1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 604.70 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2-aminoethyl)-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxobutyl]-3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 158995245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).