1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea

C26H34N4O2S — CID 10004755

IUPAC1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1CS(=O)CCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4O2S/c1-4-5-9-15-27-26(31)29-24-20(2)11-10-14-23(24)18-33(32)17-16-30-19-28-25(21(30)3)22-12-7-6-8-13-22/h6-8,10-14,19H,4-5,9,15-18H2,1-3H3,(H2,27,29,31)
InChIKeyPCJXKFDTXXEAIJ-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.43
Rot. Bonds11

About 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea

1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea (PubChem CID 10004755) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea
PubChem CID10004755
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1CS(=O)CCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4O2S/c1-4-5-9-15-27-26(31)29-24-20(2)11-10-14-23(24)18-33(32)17-16-30-19-28-25(21(30)3)22-12-7-6-8-13-22/h6-8,10-14,19H,4-5,9,15-18H2,1-3H3,(H2,27,29,31)
InChIKeyPCJXKFDTXXEAIJ-UHFFFAOYSA-N
XLogP5.43
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.43
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-Methyl-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propylsulfanyl]-phenyl}-3-pentyl-urea
CID 10003922
1-{2-Methyl-6-[2-(5-methyl-4-phenyl-imidazol-1-yl)-ethylsulfanylmethyl]-phenyl}-3-pentyl-urea
CID 10049452
1-{2-Dimethylamino-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propylsulfanyl]-phenyl}-3-pentyl-urea
CID 10254549
1-{2-Methyl-6-[2-(5-methyl-4-phenyl-imidazol-1-yl)-ethanesulfonylmethyl]-phenyl}-3-pentyl-urea
CID 10345178
1-{2-Dimethylamino-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propylamino]-phenyl}-3-pentyl-urea
CID 10367104
N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N-heptyl-N'-methylurea
CID 10390966
N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N-heptyl-N'-propylurea
CID 10436714
1-[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-1-heptyl-3-isopropyl-urea
CID 11756450
1-(2-Diethylamino-ethyl)-1-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-3-isopropyl-urea
CID 11756483
2-[[4-(3,4-dimethylphenyl)-1-phenyl-2-imidazolyl]thio]-N-(1,1-dioxo-3-thiolanyl)acetamide
CID 4883629
3-(2,6-Diisopropyl-phenyl)-1-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-1-heptyl-urea
CID 10054895
1-{2-Methyl-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propane-1-sulfonyl]-phenyl}-3-pentyl-urea
CID 10096787

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea (CID 10004755) is 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1CS(=O)CCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea?
The InChIKey is PCJXKFDTXXEAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-4-5-9-15-27-26(31)29-24-20(2)11-10-14-23(24)18-33(32)17-16-30-19-28-25(21(30)3)22-12-7-6-8-13-22/h6-8,10-14,19H,4-5,9,15-18H2,1-3H3,(H2,27,29,31).
What are the key properties of 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea?
1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea has a molecular weight of 466.65 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfinylmethyl]phenyl]-3-pentylurea is sourced from PubChem (CID 10004755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).