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

C26H34N4O3S — CID 10096787

IUPAC1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1S(=O)(=O)CCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4O3S/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)34(32,33)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)
InChIKeyUSOAJLYZUGQNCJ-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.34
Rot. Bonds11

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

1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea (PubChem CID 10096787) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea
PubChem CID10096787
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1S(=O)(=O)CCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4O3S/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)34(32,33)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)
InChIKeyUSOAJLYZUGQNCJ-UHFFFAOYSA-N
XLogP5.34
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea (CID 10096787) is 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1S(=O)(=O)CCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea?
The InChIKey is USOAJLYZUGQNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)34(32,33)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)propylsulfonyl]phenyl]-3-pentylurea?
1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea has a molecular weight of 482.65 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfonyl]phenyl]-3-pentylurea is sourced from PubChem (CID 10096787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).