1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea

C28H38N4OS — CID 10254505

IUPAC1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(N)=O
InChIInChI=1S/C28H38N4OS/c1-2-3-4-5-13-20-32(27(29)33)21-14-8-15-22-34-28-30-25(23-16-9-6-10-17-23)26(31-28)24-18-11-7-12-19-24/h6-7,9-12,16-19H,2-5,8,13-15,20-22H2,1H3,(H2,29,33)(H,30,31)
InChIKeyBEJVKSBVSJTWHG-UHFFFAOYSA-N
MW478.71 g/mol
LogP7.36
Rot. Bonds15

About 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea (PubChem CID 10254505) has the molecular formula C28H38N4OS and a molecular weight of 478.71 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea.

Molecular Properties

Compound Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
PubChem CID10254505
Molecular FormulaC28H38N4OS
Molecular Weight478.71 g/mol
Exact Mass478.28
IUPAC Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(N)=O
InChIInChI=1S/C28H38N4OS/c1-2-3-4-5-13-20-32(27(29)33)21-14-8-15-22-34-28-30-25(23-16-9-6-10-17-23)26(31-28)24-18-11-7-12-19-24/h6-7,9-12,16-19H,2-5,8,13-15,20-22H2,1H3,(H2,29,33)(H,30,31)
InChIKeyBEJVKSBVSJTWHG-UHFFFAOYSA-N
XLogP7.36
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Lecimibide
CID 71355
1-{5-[4,5-Bis-(4-dimethylamino-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-1-heptyl-3-isopropyl-urea
CID 9938743
2-((4,5-diphenyl-1H-imidazol-2-yl)thio)acetic acid hydrochloride
CID 16682095
3-benzyl-8-(isopropylsulfanyl)-3H-purin-6-ylamine
CID 135423692
2-(benzylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 1549165
2-(methylsulfonyl)-4,5-diphenyl-1H-imidazole
CID 2042750
2-Ethylsulfanyl-4,5-diphenyl-1H-imidazole
CID 5027193
3-(2,4-Difluoro-phenyl)-1-(2-{[2-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-ethyl]-methyl-amino}-ethyl)-1-heptyl-urea
CID 9986114
2-(2,2-Diethoxy-ethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10021960
3-(2,4-Difluoro-phenyl)-1-[5-(4,5-dipropyl-1H-imidazol-2-ylsulfanyl)-pentyl]-1-heptyl-urea
CID 10029732
3-(2,4-Difluoro-phenyl)-1-[2-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-ethyl]-1-heptyl-urea
CID 10030425
1-[5-(4,5-Dicyclohexyl-1H-imidazol-2-ylsulfanyl)-pentyl]-3-(2,4-difluoro-phenyl)-1-heptyl-urea
CID 10031534

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea (CID 10254505) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea.
What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(N)=O.
What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The InChIKey is BEJVKSBVSJTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4OS/c1-2-3-4-5-13-20-32(27(29)33)21-14-8-15-22-34-28-30-25(23-16-9-6-10-17-23)26(31-28)24-18-11-7-12-19-24/h6-7,9-12,16-19H,2-5,8,13-15,20-22H2,1H3,(H2,29,33)(H,30,31).
What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea has a molecular weight of 478.71 g/mol, XLogP of 7.36, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea is sourced from PubChem (CID 10254505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).