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

C35H42F2N4OS — CID 10371456

IUPAC1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea
SMILESCCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C35H42F2N4OS/c1-2-3-4-5-6-14-23-38-35(42)41(31-22-21-29(36)26-30(31)37)24-15-9-16-25-43-34-39-32(27-17-10-7-11-18-27)33(40-34)28-19-12-8-13-20-28/h7-8,10-13,17-22,26H,2-6,9,14-16,23-25H2,1H3,(H,38,42)(H,39,40)
InChIKeyPZJHEZDVOLCVRP-UHFFFAOYSA-N
MW604.81 g/mol
LogP9.86
Rot. Bonds17

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

1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea (PubChem CID 10371456) has the molecular formula C35H42F2N4OS and a molecular weight of 604.81 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea
PubChem CID10371456
Molecular FormulaC35H42F2N4OS
Molecular Weight604.81 g/mol
Exact Mass604.30
IUPAC Name1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea
SMILESCCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C35H42F2N4OS/c1-2-3-4-5-6-14-23-38-35(42)41(31-22-21-29(36)26-30(31)37)24-15-9-16-25-43-34-39-32(27-17-10-7-11-18-27)33(40-34)28-19-12-8-13-20-28/h7-8,10-13,17-22,26H,2-6,9,14-16,23-25H2,1H3,(H,38,42)(H,39,40)
InChIKeyPZJHEZDVOLCVRP-UHFFFAOYSA-N
XLogP9.86
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 59.86
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-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea?
The IUPAC name of 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea (CID 10371456) is 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea?
The canonical SMILES for 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea is CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea?
The InChIKey is PZJHEZDVOLCVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4OS/c1-2-3-4-5-6-14-23-38-35(42)41(31-22-21-29(36)26-30(31)37)24-15-9-16-25-43-34-39-32(27-17-10-7-11-18-27)33(40-34)28-19-12-8-13-20-28/h7-8,10-13,17-22,26H,2-6,9,14-16,23-25H2,1H3,(H,38,42)(H,39,40).
What are the key properties of 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea?
1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea has a molecular weight of 604.81 g/mol, XLogP of 9.86, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-octylurea is sourced from PubChem (CID 10371456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).