1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C35H37F3N6OS — CID 159259938

About 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 159259938) has the molecular formula C35H37F3N6OS and a molecular weight of 646.78 g/mol. Its IUPAC name is 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• PubChem CID: 159259938
• Molecular Formula: C35H37F3N6OS
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.27
• IUPAC Name: 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• SMILES: Cc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C(N)[C@H](CC(C)C)C(=O)Cc2cncn2Cc2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C35H37F3N6OS/c1-23(2)16-30(32(45)17-29-19-41-22-43(29)20-26-12-10-25(18-39)11-13-26)33(40)44(34(46)42-28-14-8-24(3)9-15-28)21-27-6-4-5-7-31(27)35(36,37)38/h4-15,19,22-23,30,33H,16-17,20-21,40H2,1-3H3,(H,42,46)/t30-,33?/m1/s1
• InChIKey: KWJKNNSPIDTBRF-UEACTRMWSA-N
• XLogP: 7.09
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 159259938) is 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

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

The canonical SMILES for 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is Cc1ccc(NC(=S)N(Cc2ccccc2C(F)(F)F)C(N)[C@H](CC(C)C)C(=O)Cc2cncn2Cc2ccc(C#N)cc2)cc1.

What is the InChIKey of 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The InChIKey is KWJKNNSPIDTBRF-UEACTRMWSA-N. The full InChI is InChI=1S/C35H37F3N6OS/c1-23(2)16-30(32(45)17-29-19-41-22-43(29)20-26-12-10-25(18-39)11-13-26)33(40)44(34(46)42-28-14-8-24(3)9-15-28)21-27-6-4-5-7-31(27)35(36,37)38/h4-15,19,22-23,30,33H,16-17,20-21,40H2,1-3H3,(H,42,46)/t30-,33?/m1/s1.

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

1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 646.78 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 159259938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).