4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide

C12H21F3N2O2S2 — CID 83048428

IUPAC4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)CCCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C12H21F3N2O2S2/c1-9-3-6-11(7-4-9,10(16)20)17-21(18,19)8-2-5-12(13,14)15/h9,17H,2-8H2,1H3,(H2,16,20)
InChIKeyWNECHWFLASGWMF-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.48
Rot. Bonds6

About 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide

4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 83048428) has the molecular formula C12H21F3N2O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID83048428
Molecular FormulaC12H21F3N2O2S2
Molecular Weight346.44 g/mol
Exact Mass346.10
IUPAC Name4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)CCCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C12H21F3N2O2S2/c1-9-3-6-11(7-4-9,10(16)20)17-21(18,19)8-2-5-12(13,14)15/h9,17H,2-8H2,1H3,(H2,16,20)
InChIKeyWNECHWFLASGWMF-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide (CID 83048428) is 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)CCCC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is WNECHWFLASGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S2/c1-9-3-6-11(7-4-9,10(16)20)17-21(18,19)8-2-5-12(13,14)15/h9,17H,2-8H2,1H3,(H2,16,20).
What are the key properties of 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide?
4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 346.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 83048428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).