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

C34H42N4OS — CID 10437669

IUPAC1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C34H42N4OS/c1-2-3-4-5-16-25-38(34(39)35-30-23-14-8-15-24-30)26-17-9-18-27-40-33-36-31(28-19-10-6-11-20-28)32(37-33)29-21-12-7-13-22-29/h6-8,10-15,19-24H,2-5,9,16-18,25-27H2,1H3,(H,35,39)(H,36,37)
InChIKeyHWIYGZLOTZTQMB-UHFFFAOYSA-N
MW554.80 g/mol
LogP9.51
Rot. Bonds16

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

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea (PubChem CID 10437669) has the molecular formula C34H42N4OS and a molecular weight of 554.80 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea
PubChem CID10437669
Molecular FormulaC34H42N4OS
Molecular Weight554.80 g/mol
Exact Mass554.31
IUPAC Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccccc1
InChIInChI=1S/C34H42N4OS/c1-2-3-4-5-16-25-38(34(39)35-30-23-14-8-15-24-30)26-17-9-18-27-40-33-36-31(28-19-10-6-11-20-28)32(37-33)29-21-12-7-13-22-29/h6-8,10-15,19-24H,2-5,9,16-18,25-27H2,1H3,(H,35,39)(H,36,37)
InChIKeyHWIYGZLOTZTQMB-UHFFFAOYSA-N
XLogP9.51
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 59.51
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]-1-heptyl-3-phenylurea?
The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea (CID 10437669) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea.
What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea?
The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea?
The InChIKey is HWIYGZLOTZTQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4OS/c1-2-3-4-5-16-25-38(34(39)35-30-23-14-8-15-24-30)26-17-9-18-27-40-33-36-31(28-19-10-6-11-20-28)32(37-33)29-21-12-7-13-22-29/h6-8,10-15,19-24H,2-5,9,16-18,25-27H2,1H3,(H,35,39)(H,36,37).
What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea?
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-phenylurea has a molecular weight of 554.80 g/mol, XLogP of 9.51, 16 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-heptyl-3-phenylurea is sourced from PubChem (CID 10437669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).