1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea

C28H27F3N4OS — CID 5137200

IUPAC1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCn1c(SCCCNC(=O)Nc2ccccc2C(F)(F)F)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H27F3N4OS/c1-2-35-25(21-14-7-4-8-15-21)24(20-12-5-3-6-13-20)34-27(35)37-19-11-18-32-26(36)33-23-17-10-9-16-22(23)28(29,30)31/h3-10,12-17H,2,11,18-19H2,1H3,(H2,32,33,36)
InChIKeyIXEDPRIGPUKXON-UHFFFAOYSA-N
MW524.61 g/mol
LogP7.56
Rot. Bonds9

About 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 5137200) has the molecular formula C28H27F3N4OS and a molecular weight of 524.61 g/mol. Its IUPAC name is 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID5137200
Molecular FormulaC28H27F3N4OS
Molecular Weight524.61 g/mol
Exact Mass524.19
IUPAC Name1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCn1c(SCCCNC(=O)Nc2ccccc2C(F)(F)F)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H27F3N4OS/c1-2-35-25(21-14-7-4-8-15-21)24(20-12-5-3-6-13-20)34-27(35)37-19-11-18-32-26(36)33-23-17-10-9-16-22(23)28(29,30)31/h3-10,12-17H,2,11,18-19H2,1H3,(H2,32,33,36)
InChIKeyIXEDPRIGPUKXON-UHFFFAOYSA-N
XLogP7.56
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4236781
4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
CID 42725662
4-ethyl-N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]benzamide
CID 42725819
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
CID 3880800
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-methylbutanamide
CID 4238393
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-phenylprop-2-enamide
CID 4683494
1-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4559601
1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
CID 3625791
N-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]naphthalene-2-sulfonamide
CID 42725796
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]cyclohexanecarboxamide
CID 4598750
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727494

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 5137200) is 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea is CCn1c(SCCCNC(=O)Nc2ccccc2C(F)(F)F)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is IXEDPRIGPUKXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4OS/c1-2-35-25(21-14-7-4-8-15-21)24(20-12-5-3-6-13-20)34-27(35)37-19-11-18-32-26(36)33-23-17-10-9-16-22(23)28(29,30)31/h3-10,12-17H,2,11,18-19H2,1H3,(H2,32,33,36).
What are the key properties of 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 524.61 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5137200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).