3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea

C28H36F2N4OS — CID 11756225

IUPAC3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea
SMILESCCCCCCCN(CCCCCSc1ncc(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H36F2N4OS/c1-2-3-4-5-10-17-34(28(35)33-25-16-15-23(29)20-24(25)30)18-11-7-12-19-36-27-31-21-26(32-27)22-13-8-6-9-14-22/h6,8-9,13-16,20-21H,2-5,7,10-12,17-19H2,1H3,(H,31,32)(H,33,35)
InChIKeyVXOLOMVFGYQIDM-UHFFFAOYSA-N
MW514.69 g/mol
LogP8.12
Rot. Bonds15

About 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea

3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea (PubChem CID 11756225) has the molecular formula C28H36F2N4OS and a molecular weight of 514.69 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea
PubChem CID11756225
Molecular FormulaC28H36F2N4OS
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Name3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea
SMILESCCCCCCCN(CCCCCSc1ncc(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H36F2N4OS/c1-2-3-4-5-10-17-34(28(35)33-25-16-15-23(29)20-24(25)30)18-11-7-12-19-36-27-31-21-26(32-27)22-13-8-6-9-14-22/h6,8-9,13-16,20-21H,2-5,7,10-12,17-19H2,1H3,(H,31,32)(H,33,35)
InChIKeyVXOLOMVFGYQIDM-UHFFFAOYSA-N
XLogP8.12
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 58.12
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 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea (CID 11756225) is 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea is CCCCCCCN(CCCCCSc1ncc(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea?
The InChIKey is VXOLOMVFGYQIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4OS/c1-2-3-4-5-10-17-34(28(35)33-25-16-15-23(29)20-24(25)30)18-11-7-12-19-36-27-31-21-26(32-27)22-13-8-6-9-14-22/h6,8-9,13-16,20-21H,2-5,7,10-12,17-19H2,1H3,(H,31,32)(H,33,35).
What are the key properties of 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea?
3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea has a molecular weight of 514.69 g/mol, XLogP of 8.12, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-heptyl-1-[5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentyl]urea is sourced from PubChem (CID 11756225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).