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

C28H44F2N4OS — CID 10029732

IUPAC3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(CCC)c(CCC)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H44F2N4OS/c1-4-7-8-9-11-18-34(28(35)33-24-17-16-22(29)21-23(24)30)19-12-10-13-20-36-27-31-25(14-5-2)26(32-27)15-6-3/h16-17,21H,4-15,18-20H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyOYQUHMPSZCSAKF-UHFFFAOYSA-N
MW522.75 g/mol
LogP8.36
Rot. Bonds18

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

3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea (PubChem CID 10029732) has the molecular formula C28H44F2N4OS and a molecular weight of 522.75 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
PubChem CID10029732
Molecular FormulaC28H44F2N4OS
Molecular Weight522.75 g/mol
Exact Mass522.32
IUPAC Name3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(CCC)c(CCC)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H44F2N4OS/c1-4-7-8-9-11-18-34(28(35)33-24-17-16-22(29)21-23(24)30)19-12-10-13-20-36-27-31-25(14-5-2)26(32-27)15-6-3/h16-17,21H,4-15,18-20H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyOYQUHMPSZCSAKF-UHFFFAOYSA-N
XLogP8.36
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.75
LogP ≤ 58.36
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea (CID 10029732) is 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea is CCCCCCCN(CCCCCSc1nc(CCC)c(CCC)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The InChIKey is OYQUHMPSZCSAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2N4OS/c1-4-7-8-9-11-18-34(28(35)33-24-17-16-22(29)21-23(24)30)19-12-10-13-20-36-27-31-25(14-5-2)26(32-27)15-6-3/h16-17,21H,4-15,18-20H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of 3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
3-(2,4-difluorophenyl)-1-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea has a molecular weight of 522.75 g/mol, XLogP of 8.36, 18 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-[5-[(4,5-dipropyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea is sourced from PubChem (CID 10029732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).