1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea

C35H44N4OS — CID 10053717

IUPAC1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea
SMILESCCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1
InChIInChI=1S/C35H44N4OS/c1-2-3-4-5-6-17-26-36-35(40)39(31-24-15-9-16-25-31)27-18-10-19-28-41-34-37-32(29-20-11-7-12-21-29)33(38-34)30-22-13-8-14-23-30/h7-9,11-16,20-25H,2-6,10,17-19,26-28H2,1H3,(H,36,40)(H,37,38)
InChIKeyAIDGLERYYSESST-UHFFFAOYSA-N
MW568.83 g/mol
LogP9.58
Rot. Bonds17

About 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea (PubChem CID 10053717) has the molecular formula C35H44N4OS and a molecular weight of 568.83 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea.

Molecular Properties

Compound Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea
PubChem CID10053717
Molecular FormulaC35H44N4OS
Molecular Weight568.83 g/mol
Exact Mass568.32
IUPAC Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea
SMILESCCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1
InChIInChI=1S/C35H44N4OS/c1-2-3-4-5-6-17-26-36-35(40)39(31-24-15-9-16-25-31)27-18-10-19-28-41-34-37-32(29-20-11-7-12-21-29)33(38-34)30-22-13-8-14-23-30/h7-9,11-16,20-25H,2-6,10,17-19,26-28H2,1H3,(H,36,40)(H,37,38)
InChIKeyAIDGLERYYSESST-UHFFFAOYSA-N
XLogP9.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.83
LogP ≤ 59.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea?
The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea (CID 10053717) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea.
What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea?
The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea is CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1.
What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea?
The InChIKey is AIDGLERYYSESST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4OS/c1-2-3-4-5-6-17-26-36-35(40)39(31-24-15-9-16-25-31)27-18-10-19-28-41-34-37-32(29-20-11-7-12-21-29)33(38-34)30-22-13-8-14-23-30/h7-9,11-16,20-25H,2-6,10,17-19,26-28H2,1H3,(H,36,40)(H,37,38).
What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea?
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octyl-1-phenylurea has a molecular weight of 568.83 g/mol, XLogP of 9.58, 17 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]-3-octyl-1-phenylurea is sourced from PubChem (CID 10053717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).