S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate

C22H31NO2S — CID 22956219

IUPACS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
SMILESCC1(C(=O)Nc2ccccc2SC(=O)C2(C)CCCCC2)CCCCC1
InChIInChI=1S/C22H31NO2S/c1-21(13-7-3-8-14-21)19(24)23-17-11-5-6-12-18(17)26-20(25)22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3,(H,23,24)
InChIKeyIXTQIBBOKUEFRX-UHFFFAOYSA-N
MW373.56 g/mol
LogP6.18
Rot. Bonds4

About S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate

S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate (PubChem CID 22956219) has the molecular formula C22H31NO2S and a molecular weight of 373.56 g/mol. Its IUPAC name is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
PubChem CID22956219
Molecular FormulaC22H31NO2S
Molecular Weight373.56 g/mol
Exact Mass373.21
IUPAC NameS-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
SMILESCC1(C(=O)Nc2ccccc2SC(=O)C2(C)CCCCC2)CCCCC1
InChIInChI=1S/C22H31NO2S/c1-21(13-7-3-8-14-21)19(24)23-17-11-5-6-12-18(17)26-20(25)22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3,(H,23,24)
InChIKeyIXTQIBBOKUEFRX-UHFFFAOYSA-N
XLogP6.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
CID 22956225
S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate
CID 22956271
N-(2-carbamothioylphenyl)-1-methylcyclohexane-1-carboxamide
CID 106827308
N-(2,3-dichlorophenyl)-1-methylcyclohexane-1-carboxamide
CID 141000204
N-[2-[1-(ethylamino)ethyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106826466
1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide
CID 89417733
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
1-(aminomethyl)-N-(2-ethylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437472
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
4-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 63121910

Frequently Asked Questions

What is the IUPAC name of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate?
The IUPAC name of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate (CID 22956219) is S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate.
What is the SMILES notation for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate?
The canonical SMILES for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate is CC1(C(=O)Nc2ccccc2SC(=O)C2(C)CCCCC2)CCCCC1.
What is the InChIKey of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate?
The InChIKey is IXTQIBBOKUEFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2S/c1-21(13-7-3-8-14-21)19(24)23-17-11-5-6-12-18(17)26-20(25)22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3,(H,23,24).
What are the key properties of S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate?
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate has a molecular weight of 373.56 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate is sourced from PubChem (CID 22956219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).