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

C20H29NO2S — CID 142965894

IUPACS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC=O)CCCCC1
InChIInChI=1S/C20H29NO2S/c1-3-16(4-2)14-20(12-8-5-9-13-20)19(23)21-17-10-6-7-11-18(17)24-15-22/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,21,23)
InChIKeyZNYMJFLYRNYTBD-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.68
Rot. Bonds8

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

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate (PubChem CID 142965894) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate.

Molecular Properties

Compound NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
PubChem CID142965894
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC NameS-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
SMILESCCC(CC)CC1(C(=O)Nc2ccccc2SC=O)CCCCC1
InChIInChI=1S/C20H29NO2S/c1-3-16(4-2)14-20(12-8-5-9-13-20)19(23)21-17-10-6-7-11-18(17)24-15-22/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,21,23)
InChIKeyZNYMJFLYRNYTBD-UHFFFAOYSA-N
XLogP5.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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] cyclohept-4-ene-1-carbothioate
CID 162474079
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
CID 162474084
1-(aminomethyl)-N-(2-ethylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437472
S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 59067092
1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437461
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
N-[2-(1-chloroethyl)phenyl]-1-ethylcyclopentane-1-carboxamide
CID 114304884
1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
CID 126722750

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate?
The IUPAC name of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate (CID 142965894) is S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate.
What is the SMILES notation for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate?
The canonical SMILES for S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate is CCC(CC)CC1(C(=O)Nc2ccccc2SC=O)CCCCC1.
What is the InChIKey of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate?
The InChIKey is ZNYMJFLYRNYTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-3-16(4-2)14-20(12-8-5-9-13-20)19(23)21-17-10-6-7-11-18(17)24-15-22/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,21,23).
What are the key properties of S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate?
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate has a molecular weight of 347.52 g/mol, XLogP of 5.68, 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] methanethioate is sourced from PubChem (CID 142965894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).