S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate

C20H23NO2S2 — CID 22956225

IUPACS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
SMILESCC1(C(=O)Nc2ccccc2SC(=O)Cc2cccs2)CCCCC1
InChIInChI=1S/C20H23NO2S2/c1-20(11-5-2-6-12-20)19(23)21-16-9-3-4-10-17(16)25-18(22)14-15-8-7-13-24-15/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,21,23)
InChIKeyWKHDYZYOFQXIET-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.52
Rot. Bonds5

About S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate

S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate (PubChem CID 22956225) has the molecular formula C20H23NO2S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate.

Molecular Properties

Compound NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
PubChem CID22956225
Molecular FormulaC20H23NO2S2
Molecular Weight373.54 g/mol
Exact Mass373.12
IUPAC NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
SMILESCC1(C(=O)Nc2ccccc2SC(=O)Cc2cccs2)CCCCC1
InChIInChI=1S/C20H23NO2S2/c1-20(11-5-2-6-12-20)19(23)21-16-9-3-4-10-17(16)25-18(22)14-15-8-7-13-24-15/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,21,23)
InChIKeyWKHDYZYOFQXIET-UHFFFAOYSA-N
XLogP5.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate?
The IUPAC name of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate (CID 22956225) is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate.
What is the SMILES notation for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate?
The canonical SMILES for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate is CC1(C(=O)Nc2ccccc2SC(=O)Cc2cccs2)CCCCC1.
What is the InChIKey of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate?
The InChIKey is WKHDYZYOFQXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S2/c1-20(11-5-2-6-12-20)19(23)21-16-9-3-4-10-17(16)25-18(22)14-15-8-7-13-24-15/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,21,23).
What are the key properties of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate?
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate has a molecular weight of 373.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate is sourced from PubChem (CID 22956225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).