S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate

C25H39NO2S — CID 25059994

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
SMILESCCCCCC(=O)Sc1ccccc1NC(=O)C1(CC(CC)CC)CCCCC1
InChIInChI=1S/C25H39NO2S/c1-4-7-9-16-23(27)29-22-15-11-10-14-21(22)26-24(28)25(17-12-8-13-18-25)19-20(5-2)6-3/h10-11,14-15,20H,4-9,12-13,16-19H2,1-3H3,(H,26,28)
InChIKeyXIYLKZMMKDWXQB-UHFFFAOYSA-N
MW417.66 g/mol
LogP7.60
Rot. Bonds11

About S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate (PubChem CID 25059994) has the molecular formula C25H39NO2S and a molecular weight of 417.66 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
PubChem CID25059994
Molecular FormulaC25H39NO2S
Molecular Weight417.66 g/mol
Exact Mass417.27
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
SMILESCCCCCC(=O)Sc1ccccc1NC(=O)C1(CC(CC)CC)CCCCC1
InChIInChI=1S/C25H39NO2S/c1-4-7-9-16-23(27)29-22-15-11-10-14-21(22)26-24(28)25(17-12-8-13-18-25)19-20(5-2)6-3/h10-11,14-15,20H,4-9,12-13,16-19H2,1-3H3,(H,26,28)
InChIKeyXIYLKZMMKDWXQB-UHFFFAOYSA-N
XLogP7.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 3,3,3-trideuterio-2-(trideuteriomethyl)propanethioate
CID 76973697
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
CID 142965894
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
CID 162474079
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
CID 162474084
S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 59067092
1-(aminomethyl)-N-(2-ethylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437472
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate
CID 151208257
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
CID 22956225
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate (CID 25059994) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate is CCCCCC(=O)Sc1ccccc1NC(=O)C1(CC(CC)CC)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate?
The InChIKey is XIYLKZMMKDWXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2S/c1-4-7-9-16-23(27)29-22-15-11-10-14-21(22)26-24(28)25(17-12-8-13-18-25)19-20(5-2)6-3/h10-11,14-15,20H,4-9,12-13,16-19H2,1-3H3,(H,26,28).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate has a molecular weight of 417.66 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate is sourced from PubChem (CID 25059994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).