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

C26H34N4OS — CID 10049452

IUPAC1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1CSCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4OS/c1-4-5-9-15-27-26(31)29-24-20(2)11-10-14-23(24)18-32-17-16-30-19-28-25(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)
InChIKeyBNTZZWUMCLTOCE-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.41
Rot. Bonds11

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

1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea (PubChem CID 10049452) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea
PubChem CID10049452
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1CSCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4OS/c1-4-5-9-15-27-26(31)29-24-20(2)11-10-14-23(24)18-32-17-16-30-19-28-25(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)
InChIKeyBNTZZWUMCLTOCE-UHFFFAOYSA-N
XLogP6.41
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.41
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-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea
CID 22911278
1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea
CID 10478070
1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
CID 22911238
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
CID 11743702
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
N-(2-ethyl-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 893537
1-(2,6-diethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883771
1-(2-ethyl-6-methylphenyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 55809347
1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
CID 10093846
1-dodecyl-3-phenylurea
CID 3697946
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea (CID 10049452) is 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1CSCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea?
The InChIKey is BNTZZWUMCLTOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-4-5-9-15-27-26(31)29-24-20(2)11-10-14-23(24)18-32-17-16-30-19-28-25(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)ethylsulfanylmethyl]phenyl]-3-pentylurea?
1-[2-methyl-6-[2-(5-methyl-4-phenylimidazol-1-yl)ethylsulfanylmethyl]phenyl]-3-pentylurea has a molecular weight of 450.65 g/mol, XLogP of 6.41, 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)ethylsulfanylmethyl]phenyl]-3-pentylurea is sourced from PubChem (CID 10049452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).