S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate

C27H34N2O3S — CID 22956271

IUPACS-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate
SMILESCC(C)(C)C(=O)Nc1ccccc1SC(=O)Cc1ccccc1NC(=O)C1(C)CCCCC1
InChIInChI=1S/C27H34N2O3S/c1-26(2,3)24(31)29-21-14-8-9-15-22(21)33-23(30)18-19-12-6-7-13-20(19)28-25(32)27(4)16-10-5-11-17-27/h6-9,12-15H,5,10-11,16-18H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyKRPXFHDDRALBBS-UHFFFAOYSA-N
MW466.65 g/mol
LogP6.44
Rot. Bonds6

About S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate

S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate (PubChem CID 22956271) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate.

Molecular Properties

Compound NameS-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate
PubChem CID22956271
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC NameS-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate
SMILESCC(C)(C)C(=O)Nc1ccccc1SC(=O)Cc1ccccc1NC(=O)C1(C)CCCCC1
InChIInChI=1S/C27H34N2O3S/c1-26(2,3)24(31)29-21-14-8-9-15-22(21)33-23(30)18-19-12-6-7-13-20(19)28-25(32)27(4)16-10-5-11-17-27/h6-9,12-15H,5,10-11,16-18H2,1-4H3,(H,28,32)(H,29,31)
InChIKeyKRPXFHDDRALBBS-UHFFFAOYSA-N
XLogP6.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate 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

S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-thiophen-2-ylethanethioate
CID 22956225
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
CID 88968594
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
CID 25059994
N-[2-[1-(ethylamino)ethyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106826466
N-[2-[(1R)-1-(1-hydroxycyclohexyl)ethyl]phenyl]-2,2-dimethylpropanamide
CID 15274526
S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 59067092
N-(2-carbamothioylphenyl)-1-methylcyclohexane-1-carboxamide
CID 106827308
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 3,3,3-trideuterio-2-(trideuteriomethyl)propanethioate
CID 76973697
1-(aminomethyl)-N-(2-ethylsulfanylphenyl)cyclohexane-1-carboxamide
CID 115437472

Frequently Asked Questions

What is the IUPAC name of S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate?
The IUPAC name of S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate (CID 22956271) is S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate.
What is the SMILES notation for S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate?
The canonical SMILES for S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate is CC(C)(C)C(=O)Nc1ccccc1SC(=O)Cc1ccccc1NC(=O)C1(C)CCCCC1.
What is the InChIKey of S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate?
The InChIKey is KRPXFHDDRALBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-26(2,3)24(31)29-21-14-8-9-15-22(21)33-23(30)18-19-12-6-7-13-20(19)28-25(32)27(4)16-10-5-11-17-27/h6-9,12-15H,5,10-11,16-18H2,1-4H3,(H,28,32)(H,29,31).
What are the key properties of S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate?
S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate has a molecular weight of 466.65 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,2-dimethylpropanoylamino)phenyl] 2-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]ethanethioate is sourced from PubChem (CID 22956271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).