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

C26H34N4OS — CID 10003922

IUPAC1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1SCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4OS/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)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)
InChIKeyHDYJCJGMRCNDCV-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.66
Rot. Bonds11

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

1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea (PubChem CID 10003922) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea
PubChem CID10003922
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(C)cccc1SCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H34N4OS/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)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)
InChIKeyHDYJCJGMRCNDCV-UHFFFAOYSA-N
XLogP6.66
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 ≤ 56.66
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-[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
1-{2-Dimethylamino-6-[4-(5-methyl-4-phenyl-imidazol-1-yl)-butyl]-phenyl}-3-pentyl-urea
CID 10457030
1-Ethyl-3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]urea
CID 45488330
1-{2-Methyl-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propane-1-sulfinyl]-phenyl}-3-pentyl-urea
CID 10322312
1-[2-(4,5-Diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-3-ethylurea
CID 45488562
1-{2-[5-(3-methyl-2-thienyl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
CID 50956740
N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide
CID 22083064
N-[2-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 46691418

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea (CID 10003922) is 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(C)cccc1SCCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea?
The InChIKey is HDYJCJGMRCNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-4-5-9-16-27-26(31)29-24-20(2)12-10-15-23(24)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)propylsulfanyl]phenyl]-3-pentylurea?
1-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea has a molecular weight of 450.65 g/mol, XLogP of 6.66, 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)propylsulfanyl]phenyl]-3-pentylurea is sourced from PubChem (CID 10003922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).