S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate

C26H37NO2S — CID 162474084

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C2C=CCCC2)CCCCC1
InChIInChI=1S/C26H37NO2S/c1-3-20(4-2)19-26(17-11-6-12-18-26)25(29)27-22-15-9-10-16-23(22)30-24(28)21-13-7-5-8-14-21/h7,9-10,13,15-16,20-21H,3-6,8,11-12,14,17-19H2,1-2H3,(H,27,29)
InChIKeyLVFYCKFFBLZDHM-UHFFFAOYSA-N
MW427.65 g/mol
LogP7.38
Rot. Bonds8

About S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate (PubChem CID 162474084) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
PubChem CID162474084
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C2C=CCCC2)CCCCC1
InChIInChI=1S/C26H37NO2S/c1-3-20(4-2)19-26(17-11-6-12-18-26)25(29)27-22-15-9-10-16-23(22)30-24(28)21-13-7-5-8-14-21/h7,9-10,13,15-16,20-21H,3-6,8,11-12,14,17-19H2,1-2H3,(H,27,29)
InChIKeyLVFYCKFFBLZDHM-UHFFFAOYSA-N
XLogP7.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(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-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 59067092
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
1-(aminomethyl)-N-(2-ethylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437472
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[[1-(2-ethylbutyl)cyclohexyl]amino]phenyl] 2-methylpropanethioate
CID 151208257
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] 2,6-dimethylbenzenecarbothioate
CID 22956297

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate (CID 162474084) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate is CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C2C=CCCC2)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate?
The InChIKey is LVFYCKFFBLZDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2S/c1-3-20(4-2)19-26(17-11-6-12-18-26)25(29)27-22-15-9-10-16-23(22)30-24(28)21-13-7-5-8-14-21/h7,9-10,13,15-16,20-21H,3-6,8,11-12,14,17-19H2,1-2H3,(H,27,29).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate has a molecular weight of 427.65 g/mol, XLogP of 7.38, 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-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate is sourced from PubChem (CID 162474084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).