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

C26H33NO2S — CID 157229739

IUPACS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C26H33NO2S/c1-20(2)15-18-26(16-9-4-10-17-26)25(29)27-22-13-7-8-14-23(22)30-24(28)19-21-11-5-3-6-12-21/h3,5-8,11-14,20H,4,9-10,15-19H2,1-2H3,(H,27,29)
InChIKeyATYPYYYLJMIQMJ-UHFFFAOYSA-N
MW423.62 g/mol
LogP6.87
Rot. Bonds8

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

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate (PubChem CID 157229739) has the molecular formula C26H33NO2S and a molecular weight of 423.62 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
PubChem CID157229739
Molecular FormulaC26H33NO2S
Molecular Weight423.62 g/mol
Exact Mass423.22
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C26H33NO2S/c1-20(2)15-18-26(16-9-4-10-17-26)25(29)27-22-13-7-8-14-23(22)30-24(28)19-21-11-5-3-6-12-21/h3,5-8,11-14,20H,4,9-10,15-19H2,1-2H3,(H,27,29)
InChIKeyATYPYYYLJMIQMJ-UHFFFAOYSA-N
XLogP6.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.87
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-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 59902913
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
CID 74007977
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
CID 22956213
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
CID 88968594
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
CID 22956225
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate
CID 22956361

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate (CID 157229739) is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate is CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)Cc2ccccc2)CCCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate?
The InChIKey is ATYPYYYLJMIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2S/c1-20(2)15-18-26(16-9-4-10-17-26)25(29)27-22-13-7-8-14-23(22)30-24(28)19-21-11-5-3-6-12-21/h3,5-8,11-14,20H,4,9-10,15-19H2,1-2H3,(H,27,29).
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate?
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate has a molecular weight of 423.62 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate is sourced from PubChem (CID 157229739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).