[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate

C22H29F3N2O2S2 — CID 87047998

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate
SMILESO=C(CSC(=S)N(C1CCCCC1)C1CCCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O2S2/c23-22(24,25)29-19-13-11-16(12-14-19)26-20(28)15-31-21(30)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2,(H,26,28)
InChIKeyVSRGYESCSZTQJZ-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.51
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate (PubChem CID 87047998) has the molecular formula C22H29F3N2O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate
PubChem CID87047998
Molecular FormulaC22H29F3N2O2S2
Molecular Weight474.61 g/mol
Exact Mass474.16
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate
SMILESO=C(CSC(=S)N(C1CCCCC1)C1CCCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H29F3N2O2S2/c23-22(24,25)29-19-13-11-16(12-14-19)26-20(28)15-31-21(30)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2,(H,26,28)
InChIKeyVSRGYESCSZTQJZ-UHFFFAOYSA-N
XLogP6.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate 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-[cycloheptyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16577681
2-[cyclohexyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide chloride
CID 53351089
N-cyclohexyl-N-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]benzamide
CID 55920262
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
2-[[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8641907
2-[[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366251
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
1-cyclopentyl-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 13201307
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
2-piperidin-3-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 62689337
2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7516305

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate (CID 87047998) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate is O=C(CSC(=S)N(C1CCCCC1)C1CCCCC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate?
The InChIKey is VSRGYESCSZTQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2S2/c23-22(24,25)29-19-13-11-16(12-14-19)26-20(28)15-31-21(30)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2,(H,26,28).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate has a molecular weight of 474.61 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] N,N-dicyclohexylcarbamodithioate is sourced from PubChem (CID 87047998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).