2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide

C12H21F3N2O2S2 — CID 83048164

IUPAC2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide
SMILESNC(=S)C(NS(=O)(=O)CCCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H21F3N2O2S2/c13-12(14,15)7-4-8-21(18,19)17-10(11(16)20)9-5-2-1-3-6-9/h9-10,17H,1-8H2,(H2,16,20)
InChIKeyPCHVJBOIAXICOC-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.48
Rot. Bonds7

About 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide

2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide (PubChem CID 83048164) has the molecular formula C12H21F3N2O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide.

Molecular Properties

Compound Name2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide
PubChem CID83048164
Molecular FormulaC12H21F3N2O2S2
Molecular Weight346.44 g/mol
Exact Mass346.10
IUPAC Name2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide
SMILESNC(=S)C(NS(=O)(=O)CCCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H21F3N2O2S2/c13-12(14,15)7-4-8-21(18,19)17-10(11(16)20)9-5-2-1-3-6-9/h9-10,17H,1-8H2,(H2,16,20)
InChIKeyPCHVJBOIAXICOC-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
The IUPAC name of 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide (CID 83048164) is 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide.
What is the SMILES notation for 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
The canonical SMILES for 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide is NC(=S)C(NS(=O)(=O)CCCC(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
The InChIKey is PCHVJBOIAXICOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S2/c13-12(14,15)7-4-8-21(18,19)17-10(11(16)20)9-5-2-1-3-6-9/h9-10,17H,1-8H2,(H2,16,20).
What are the key properties of 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide?
2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide has a molecular weight of 346.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(4,4,4-trifluorobutylsulfonylamino)ethanethioamide is sourced from PubChem (CID 83048164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).