S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate

C21H31NO2S — CID 87121073

IUPACS-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C)cc1N(CCC(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C21H31NO2S/c1-15(2)12-13-22(21(24)18-8-6-5-7-9-18)19-14-16(3)10-11-20(19)25-17(4)23/h10-11,14-15,18H,5-9,12-13H2,1-4H3
InChIKeyNLGXSFCKNKRXSD-UHFFFAOYSA-N
MW361.55 g/mol
LogP5.59
Rot. Bonds6

About S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate

S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate (PubChem CID 87121073) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate
PubChem CID87121073
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC NameS-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C)cc1N(CCC(C)C)C(=O)C1CCCCC1
InChIInChI=1S/C21H31NO2S/c1-15(2)12-13-22(21(24)18-8-6-5-7-9-18)19-14-16(3)10-11-20(19)25-17(4)23/h10-11,14-15,18H,5-9,12-13H2,1-4H3
InChIKeyNLGXSFCKNKRXSD-UHFFFAOYSA-N
XLogP5.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid
CID 122508369
3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid
CID 82321395
S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate
CID 87120913
S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate
CID 87120978
N-cyclohexa-1,3-dien-1-yl-N-(3-methylbutyl)cyclohexanecarboxamide
CID 173011232
N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210
N-(3-aminopropyl)-N-(3-methylphenyl)cyclohexanecarboxamide
CID 28766909
N-(3-aminopropyl)-N-(2-methylphenyl)cycloheptanecarboxamide
CID 62586297
N-[2-(N-acetyl-2-methoxy-5-methylanilino)ethyl]cyclohexanecarboxamide
CID 113060920
N-methyl-N-(4-methylphenyl)cyclohexanecarboxamide
CID 142999335
N-(2-methylpropyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 3498004
N-(3-aminopropyl)-N-(4-methylphenyl)cyclobutanecarboxamide
CID 43135948

Frequently Asked Questions

What is the IUPAC name of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate?
The IUPAC name of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate (CID 87121073) is S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate.
What is the SMILES notation for S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate?
The canonical SMILES for S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate is CC(=O)Sc1ccc(C)cc1N(CCC(C)C)C(=O)C1CCCCC1.
What is the InChIKey of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate?
The InChIKey is NLGXSFCKNKRXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-15(2)12-13-22(21(24)18-8-6-5-7-9-18)19-14-16(3)10-11-20(19)25-17(4)23/h10-11,14-15,18H,5-9,12-13H2,1-4H3.
What are the key properties of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate?
S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate has a molecular weight of 361.55 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate is sourced from PubChem (CID 87121073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).