S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate

C24H37NO2S — CID 59067092

IUPACS-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
SMILESCCC(CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1)C(C)C
InChIInChI=1S/C24H37NO2S/c1-6-19(17(2)3)16-24(14-10-7-11-15-24)23(27)25-20-12-8-9-13-21(20)28-22(26)18(4)5/h8-9,12-13,17-19H,6-7,10-11,14-16H2,1-5H3,(H,25,27)
InChIKeyVAGZZHSZILFSHM-UHFFFAOYSA-N
MW403.63 g/mol
LogP6.92
Rot. Bonds8

About S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate

S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate (PubChem CID 59067092) has the molecular formula C24H37NO2S and a molecular weight of 403.63 g/mol. Its IUPAC name is S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
PubChem CID59067092
Molecular FormulaC24H37NO2S
Molecular Weight403.63 g/mol
Exact Mass403.25
IUPAC NameS-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
SMILESCCC(CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1)C(C)C
InChIInChI=1S/C24H37NO2S/c1-6-19(17(2)3)16-24(14-10-7-11-15-24)23(27)25-20-12-8-9-13-21(20)28-22(26)18(4)5/h8-9,12-13,17-19H,6-7,10-11,14-16H2,1-5H3,(H,25,27)
InChIKeyVAGZZHSZILFSHM-UHFFFAOYSA-N
XLogP6.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)cyclohexyl]amino]phenyl] 2-methylpropanethioate
CID 151208257
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
CID 162474079
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
CID 25059994
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
CID 142965894
1-(aminomethyl)-N-(2-ethylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437472
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
CID 162474084
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
The IUPAC name of S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate (CID 59067092) is S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate is CCC(CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1)C(C)C.
What is the InChIKey of S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
The InChIKey is VAGZZHSZILFSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2S/c1-6-19(17(2)3)16-24(14-10-7-11-15-24)23(27)25-20-12-8-9-13-21(20)28-22(26)18(4)5/h8-9,12-13,17-19H,6-7,10-11,14-16H2,1-5H3,(H,25,27).
What are the key properties of S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate?
S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate has a molecular weight of 403.63 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate is sourced from PubChem (CID 59067092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).