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

C34H52F2N4OS — CID 10031534

IUPAC1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C34H52F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h20-21,25-27H,2-19,22-24H2,1H3,(H,37,41)(H,38,39)
InChIKeyGBQPRLAUUSZJCR-UHFFFAOYSA-N
MW602.88 g/mol
LogP10.55
Rot. Bonds16

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

1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (PubChem CID 10031534) has the molecular formula C34H52F2N4OS and a molecular weight of 602.88 g/mol. Its IUPAC name is 1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.

Molecular Properties

Compound Name1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
PubChem CID10031534
Molecular FormulaC34H52F2N4OS
Molecular Weight602.88 g/mol
Exact Mass602.38
IUPAC Name1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C34H52F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h20-21,25-27H,2-19,22-24H2,1H3,(H,37,41)(H,38,39)
InChIKeyGBQPRLAUUSZJCR-UHFFFAOYSA-N
XLogP10.55
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 510.55
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-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The IUPAC name of 1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (CID 10031534) is 1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.
What is the SMILES notation for 1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The canonical SMILES for 1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea is CCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The InChIKey is GBQPRLAUUSZJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h20-21,25-27H,2-19,22-24H2,1H3,(H,37,41)(H,38,39).
What are the key properties of 1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?
1-[5-[(4,5-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea has a molecular weight of 602.88 g/mol, XLogP of 10.55, 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-dicyclohexyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea is sourced from PubChem (CID 10031534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).