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

C26H34N4O2S — CID 10322312

IUPAC1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1S(=O)CCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4O2S/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)33(32)18-11-17-30-19-28-25(21(30)3)22-13-7-6-8-14-22/h6-8,10,12-15,19H,4-5,9,11,16-18H2,1-3H3,(H2,27,29,31)
InChIKeyIUGWMOAJIKJTCX-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.68
Rot. Bonds11

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

1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea (PubChem CID 10322312) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea
PubChem CID10322312
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1S(=O)CCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4O2S/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)33(32)18-11-17-30-19-28-25(21(30)3)22-13-7-6-8-14-22/h6-8,10,12-15,19H,4-5,9,11,16-18H2,1-3H3,(H2,27,29,31)
InChIKeyIUGWMOAJIKJTCX-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
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)-ethanesulfinylmethyl]-phenyl}-3-pentyl-urea
CID 10004755
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-Methyl-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propane-1-sulfonyl]-phenyl}-3-pentyl-urea
CID 10096787
CID 134810523
CID 134810523
4-ethylsulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(1-methylimidazol-4-yl)aniline
CID 157838135
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 157908135
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 157984842
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 158442557
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 158770618

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea (CID 10322312) is 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1S(=O)CCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea?
The InChIKey is IUGWMOAJIKJTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)33(32)18-11-17-30-19-28-25(21(30)3)22-13-7-6-8-14-22/h6-8,10,12-15,19H,4-5,9,11,16-18H2,1-3H3,(H2,27,29,31).
What are the key properties of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea?
1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea has a molecular weight of 466.65 g/mol, XLogP of 5.68, 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-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfinyl]phenyl]-3-pentylurea is sourced from PubChem (CID 10322312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).