3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C31H28F3N5OS — CID 139942686

IUPAC3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)N(CCCc2cncn2Cc2ccc(C#N)cc2)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H28F3N5OS/c1-22(40)25-12-14-27(15-13-25)37-30(41)38(20-26-5-2-3-7-29(26)31(32,33)34)16-4-6-28-18-36-21-39(28)19-24-10-8-23(17-35)9-11-24/h2-3,5,7-15,18,21H,4,6,16,19-20H2,1H3,(H,37,41)
InChIKeyXTRXUPAEAPGJQN-UHFFFAOYSA-N
MW575.66 g/mol
LogP6.86
Rot. Bonds10

About 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 139942686) has the molecular formula C31H28F3N5OS and a molecular weight of 575.66 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID139942686
Molecular FormulaC31H28F3N5OS
Molecular Weight575.66 g/mol
Exact Mass575.20
IUPAC Name3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)N(CCCc2cncn2Cc2ccc(C#N)cc2)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C31H28F3N5OS/c1-22(40)25-12-14-27(15-13-25)37-30(41)38(20-26-5-2-3-7-29(26)31(32,33)34)16-4-6-28-18-36-21-39(28)19-24-10-8-23(17-35)9-11-24/h2-3,5,7-15,18,21H,4,6,16,19-20H2,1H3,(H,37,41)
InChIKeyXTRXUPAEAPGJQN-UHFFFAOYSA-N
XLogP6.86
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-(1H-imidazol-1-yl)propyl)-3-(4-acetylphenyl)thiourea
CID 4389874
4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9952441
4-methyl-3-((1-methyl-1H-imidazol-5-yl)ethynyl)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24863033
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802
US9290457, Example 1.52
CID 124081332
US9290457, Example 1.58
CID 124081338
N-(2-cyanoethyl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
CID 11202013
4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide
CID 11282348
N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
CID 11454792
N,N-dimethyl-2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzamide
CID 44157199
1-[2-Phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]phenyl]ethanone
CID 44157273
1-[2-Phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]phenyl]propan-1-one
CID 44157274

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 139942686) is 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is CC(=O)c1ccc(NC(=S)N(CCCc2cncn2Cc2ccc(C#N)cc2)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is XTRXUPAEAPGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5OS/c1-22(40)25-12-14-27(15-13-25)37-30(41)38(20-26-5-2-3-7-29(26)31(32,33)34)16-4-6-28-18-36-21-39(28)19-24-10-8-23(17-35)9-11-24/h2-3,5,7-15,18,21H,4,6,16,19-20H2,1H3,(H,37,41).
What are the key properties of 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?
3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 575.66 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-[3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]propyl]-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 139942686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).