1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea

C26H36F2N2OS — CID 118688830

IUPAC1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCc1ccc(SC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C26H36F2N2OS/c1-5-6-7-8-9-17-30(25(31)29-24-15-12-21(27)19-23(24)28)18-16-20-10-13-22(14-11-20)32-26(2,3)4/h10-15,19H,5-9,16-18H2,1-4H3,(H,29,31)
InChIKeyZXUXORBLLKQDKY-UHFFFAOYSA-N
MW462.65 g/mol
LogP7.90
Rot. Bonds11

About 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea

1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea (PubChem CID 118688830) has the molecular formula C26H36F2N2OS and a molecular weight of 462.65 g/mol. Its IUPAC name is 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea.

Molecular Properties

Compound Name1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
PubChem CID118688830
Molecular FormulaC26H36F2N2OS
Molecular Weight462.65 g/mol
Exact Mass462.25
IUPAC Name1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCc1ccc(SC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C26H36F2N2OS/c1-5-6-7-8-9-17-30(25(31)29-24-15-12-21(27)19-23(24)28)18-16-20-10-13-22(14-11-20)32-26(2,3)4/h10-15,19H,5-9,16-18H2,1-4H3,(H,29,31)
InChIKeyZXUXORBLLKQDKY-UHFFFAOYSA-N
XLogP7.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The IUPAC name of 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea (CID 118688830) is 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea.
What is the SMILES notation for 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The canonical SMILES for 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea is CCCCCCCN(CCc1ccc(SC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The InChIKey is ZXUXORBLLKQDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2OS/c1-5-6-7-8-9-17-30(25(31)29-24-15-12-21(27)19-23(24)28)18-16-20-10-13-22(14-11-20)32-26(2,3)4/h10-15,19H,5-9,16-18H2,1-4H3,(H,29,31).
What are the key properties of 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea?
1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea has a molecular weight of 462.65 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea is sourced from PubChem (CID 118688830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).