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

C22H26N4OS — CID 45488330

IUPAC1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea
SMILESCCNC(=O)NCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC
InChIInChI=1S/C22H26N4OS/c1-3-23-21(27)24-15-16-28-22-25-19(17-11-7-5-8-12-17)20(26(22)4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H2,23,24,27)
InChIKeyBYYYSQYDDBVPQJ-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.65
Rot. Bonds8

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

1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea (PubChem CID 45488330) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea
PubChem CID45488330
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea
SMILESCCNC(=O)NCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC
InChIInChI=1S/C22H26N4OS/c1-3-23-21(27)24-15-16-28-22-25-19(17-11-7-5-8-12-17)20(26(22)4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H2,23,24,27)
InChIKeyBYYYSQYDDBVPQJ-UHFFFAOYSA-N
XLogP4.65
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea?
The IUPAC name of 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea (CID 45488330) is 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea?
The canonical SMILES for 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea is CCNC(=O)NCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC.
What is the InChIKey of 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea?
The InChIKey is BYYYSQYDDBVPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-3-23-21(27)24-15-16-28-22-25-19(17-11-7-5-8-12-17)20(26(22)4-2)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea?
1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea has a molecular weight of 394.54 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea is sourced from PubChem (CID 45488330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).