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

C34H33Cl2F3N6OS — CID 161218680

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

1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 161218680) has the molecular formula C34H33Cl2F3N6OS and a molecular weight of 701.65 g/mol. Its IUPAC name is 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 161218680
• Molecular Formula: C34H33Cl2F3N6OS
• Molecular Weight: 701.65 g/mol
• Exact Mass: 700.18
• IUPAC Name: 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: CC[C@H](C)[C@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(N)N(Cc1cccc(Cl)c1Cl)C(=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H33Cl2F3N6OS/c1-3-21(2)30(29(46)15-27-17-42-20-44(27)18-23-12-10-22(16-40)11-13-23)32(41)45(19-24-6-4-9-28(35)31(24)36)33(47)43-26-8-5-7-25(14-26)34(37,38)39/h4-14,17,20-21,30,32H,3,15,18-19,41H2,1-2H3,(H,43,47)/t21-,30+,32?/m0/s1
• InChIKey: UXFFOJPTTIEAPK-MPIARECVSA-N
• XLogP: 8.09
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.65
LogP ≤ 5	8.09
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,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 161218680) is 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

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

The canonical SMILES for 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CC[C@H](C)[C@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(N)N(Cc1cccc(Cl)c1Cl)C(=S)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is UXFFOJPTTIEAPK-MPIARECVSA-N. The full InChI is InChI=1S/C34H33Cl2F3N6OS/c1-3-21(2)30(29(46)15-27-17-42-20-44(27)18-23-12-10-22(16-40)11-13-23)32(41)45(19-24-6-4-9-28(35)31(24)36)33(47)43-26-8-5-7-25(14-26)34(37,38)39/h4-14,17,20-21,30,32H,3,15,18-19,41H2,1-2H3,(H,43,47)/t21-,30+,32?/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]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 701.65 g/mol, XLogP of 8.09, 12 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]-1-[(2,3-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 161218680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).