S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate

C27H39NO2S — CID 162474079

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C2CCC=CCC2)CCCCC1
InChIInChI=1S/C27H39NO2S/c1-3-21(4-2)20-27(18-12-7-13-19-27)26(30)28-23-16-10-11-17-24(23)31-25(29)22-14-8-5-6-9-15-22/h5-6,10-11,16-17,21-22H,3-4,7-9,12-15,18-20H2,1-2H3,(H,28,30)
InChIKeyBQOSNAWJMHWAAC-UHFFFAOYSA-N
MW441.68 g/mol
LogP7.77
Rot. Bonds8

About S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate (PubChem CID 162474079) has the molecular formula C27H39NO2S and a molecular weight of 441.68 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
PubChem CID162474079
Molecular FormulaC27H39NO2S
Molecular Weight441.68 g/mol
Exact Mass441.27
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C2CCC=CCC2)CCCCC1
InChIInChI=1S/C27H39NO2S/c1-3-21(4-2)20-27(18-12-7-13-19-27)26(30)28-23-16-10-11-17-24(23)31-25(29)22-14-8-5-6-9-15-22/h5-6,10-11,16-17,21-22H,3-4,7-9,12-15,18-20H2,1-2H3,(H,28,30)
InChIKeyBQOSNAWJMHWAAC-UHFFFAOYSA-N
XLogP7.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 57.77
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] cyclohex-2-ene-1-carbothioate
CID 162474084
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] hexanethioate
CID 25059994
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
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
1-(aminomethyl)-N-(2-ethylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437472
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
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-acetamidobutanethioate
CID 20736345

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate (CID 162474079) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate is CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C2CCC=CCC2)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate?
The InChIKey is BQOSNAWJMHWAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2S/c1-3-21(4-2)20-27(18-12-7-13-19-27)26(30)28-23-16-10-11-17-24(23)31-25(29)22-14-8-5-6-9-15-22/h5-6,10-11,16-17,21-22H,3-4,7-9,12-15,18-20H2,1-2H3,(H,28,30).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate has a molecular weight of 441.68 g/mol, XLogP of 7.77, 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] cyclohept-4-ene-1-carbothioate is sourced from PubChem (CID 162474079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).