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

C30H35F3N6O2S — CID 154449861

IUPAC1-[(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
SMILESCOCCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C30H35F3N6O2S/c1-20(2)27(26(40)14-24-16-36-19-38(24)17-22-10-8-21(15-34)9-11-22)28(35)39(29(42)37-12-13-41-3)18-23-6-4-5-7-25(23)30(31,32)33/h4-11,16,19-20,27-28H,12-14,17-18,35H2,1-3H3,(H,37,42)/t27-,28?/m1/s1
InChIKeyQXQBYYPTBFVMDA-QXPUDEPPSA-N
MW600.71 g/mol
LogP4.51
Rot. Bonds13

About 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

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 (PubChem CID 154449861) has the molecular formula C30H35F3N6O2S and a molecular weight of 600.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID154449861
Molecular FormulaC30H35F3N6O2S
Molecular Weight600.71 g/mol
Exact Mass600.25
IUPAC Name1-[(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
SMILESCOCCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C30H35F3N6O2S/c1-20(2)27(26(40)14-24-16-36-19-38(24)17-22-10-8-21(15-34)9-11-22)28(35)39(29(42)37-12-13-41-3)18-23-6-4-5-7-25(23)30(31,32)33/h4-11,16,19-20,27-28H,12-14,17-18,35H2,1-3H3,(H,37,42)/t27-,28?/m1/s1
InChIKeyQXQBYYPTBFVMDA-QXPUDEPPSA-N
XLogP4.51
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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,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
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-2-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]-4-methylpentyl]-3-(4-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 159259938
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-(propylcarbamothioyl)-N-[(2S)-1-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-yl]acetamide
CID 54129876
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S)-1-[propylcarbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butan-2-yl]acetamide
CID 142631610
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 139942691
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-[(4-methoxyphenyl)carbamothioyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-methylbutan-2-yl]acetamide
CID 142631704
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(4-methoxyphenyl)carbamothioyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 139942681
1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-3-(3-ethoxypropyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 139942622
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is QXQBYYPTBFVMDA-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H35F3N6O2S/c1-20(2)27(26(40)14-24-16-36-19-38(24)17-22-10-8-21(15-34)9-11-22)28(35)39(29(42)37-12-13-41-3)18-23-6-4-5-7-25(23)30(31,32)33/h4-11,16,19-20,27-28H,12-14,17-18,35H2,1-3H3,(H,37,42)/t27-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 600.71 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154449861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).