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

C27H25F3N4OS — CID 4236781

IUPAC1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCn1c(SCCNC(=O)Nc2ccccc2C(F)(F)F)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25F3N4OS/c1-2-34-24(20-13-7-4-8-14-20)23(19-11-5-3-6-12-19)33-26(34)36-18-17-31-25(35)32-22-16-10-9-15-21(22)27(28,29)30/h3-16H,2,17-18H2,1H3,(H2,31,32,35)
InChIKeyBMTNNKSRRQRGRB-UHFFFAOYSA-N
MW510.59 g/mol
LogP7.17
Rot. Bonds8

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

1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4236781) has the molecular formula C27H25F3N4OS and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID4236781
Molecular FormulaC27H25F3N4OS
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Name1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCn1c(SCCNC(=O)Nc2ccccc2C(F)(F)F)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H25F3N4OS/c1-2-34-24(20-13-7-4-8-14-20)23(19-11-5-3-6-12-19)33-26(34)36-18-17-31-25(35)32-22-16-10-9-15-21(22)27(28,29)30/h3-16H,2,17-18H2,1H3,(H2,31,32,35)
InChIKeyBMTNNKSRRQRGRB-UHFFFAOYSA-N
XLogP7.17
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 57.17
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-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 5137200
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678
4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
CID 42725662
1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
CID 3625791
ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate
CID 3921935
4-ethyl-N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]benzamide
CID 42725819
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727494
N-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 4566754
1-(3-hydroxy-4,4-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90523655
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
CID 3880800
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21371410
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 4236781) is 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea is CCn1c(SCCNC(=O)Nc2ccccc2C(F)(F)F)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is BMTNNKSRRQRGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4OS/c1-2-34-24(20-13-7-4-8-14-20)23(19-11-5-3-6-12-19)33-26(34)36-18-17-31-25(35)32-22-16-10-9-15-21(22)27(28,29)30/h3-16H,2,17-18H2,1H3,(H2,31,32,35).
What are the key properties of 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 510.59 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4236781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).