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

C30H35F3N6OS — CID 162000599

IUPAC1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC
InChIInChI=1S/C30H35F3N6OS/c1-4-20(3)27(26(40)14-24-16-36-19-38(24)17-22-12-10-21(15-34)11-13-22)28(35)39(29(41)37-5-2)18-23-8-6-7-9-25(23)30(31,32)33/h6-13,16,19-20,27-28H,4-5,14,17-18,35H2,1-3H3,(H,37,41)/t20-,27+,28?/m0/s1
InChIKeyYSDSFZRHXCMCOV-WKDKRSGCSA-N
MW584.71 g/mol
LogP5.28
Rot. Bonds12

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

1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 162000599) has the molecular formula C30H35F3N6OS and a molecular weight of 584.71 g/mol. Its IUPAC name is 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID162000599
Molecular FormulaC30H35F3N6OS
Molecular Weight584.71 g/mol
Exact Mass584.25
IUPAC Name1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC
InChIInChI=1S/C30H35F3N6OS/c1-4-20(3)27(26(40)14-24-16-36-19-38(24)17-22-12-10-21(15-34)11-13-22)28(35)39(29(41)37-5-2)18-23-8-6-7-9-25(23)30(31,32)33/h6-13,16,19-20,27-28H,4-5,14,17-18,35H2,1-3H3,(H,37,41)/t20-,27+,28?/m0/s1
InChIKeyYSDSFZRHXCMCOV-WKDKRSGCSA-N
XLogP5.28
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 154449862
1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-(2-methoxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 154449861
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
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
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide
CID 142631610
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
CID 54129876
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 139942691
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
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 139942622
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 139942681
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[(4-methylphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]acetamide
CID 142631406

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-ethyl-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-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 162000599) is 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-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-ethyl-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-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is CCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC.
What is the InChIKey of 1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is YSDSFZRHXCMCOV-WKDKRSGCSA-N. The full InChI is InChI=1S/C30H35F3N6OS/c1-4-20(3)27(26(40)14-24-16-36-19-38(24)17-22-12-10-21(15-34)11-13-22)28(35)39(29(41)37-5-2)18-23-8-6-7-9-25(23)30(31,32)33/h6-13,16,19-20,27-28H,4-5,14,17-18,35H2,1-3H3,(H,37,41)/t20-,27+,28?/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-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
1-[(2S,3S)-1-amino-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-3-methylpentyl]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 584.71 g/mol, XLogP of 5.28, 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]-3-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 162000599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).