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

C36H39F3N6OS — CID 157096408

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

1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 157096408) has the molecular formula C36H39F3N6OS and a molecular weight of 660.81 g/mol. Its IUPAC name is 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• PubChem CID: 157096408
• Molecular Formula: C36H39F3N6OS
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.29
• IUPAC Name: 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• SMILES: CC[C@H](C)[C@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(N)N(Cc1ccccc1C(F)(F)F)C(=S)NCCc1ccccc1
• InChI: InChI=1S/C36H39F3N6OS/c1-3-25(2)33(32(46)19-30-21-42-24-44(30)22-28-15-13-27(20-40)14-16-28)34(41)45(23-29-11-7-8-12-31(29)36(37,38)39)35(47)43-18-17-26-9-5-4-6-10-26/h4-16,21,24-25,33-34H,3,17-19,22-23,41H2,1-2H3,(H,43,47)/t25-,33+,34?/m0/s1
• InChIKey: AFGKLDWMGMTNOC-PYAUANIJSA-N
• XLogP: 6.50
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	6.50
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,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The IUPAC name of 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 157096408) is 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

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

The canonical SMILES for 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is CC[C@H](C)[C@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(N)N(Cc1ccccc1C(F)(F)F)C(=S)NCCc1ccccc1.

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

The InChIKey is AFGKLDWMGMTNOC-PYAUANIJSA-N. The full InChI is InChI=1S/C36H39F3N6OS/c1-3-25(2)33(32(46)19-30-21-42-24-44(30)22-28-15-13-27(20-40)14-16-28)34(41)45(23-29-11-7-8-12-31(29)36(37,38)39)35(47)43-18-17-26-9-5-4-6-10-26/h4-16,21,24-25,33-34H,3,17-19,22-23,41H2,1-2H3,(H,43,47)/t25-,33+,34?/m0/s1.

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

1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 660.81 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-(2-phenylethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 157096408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).