4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide

C11H20F3N3O2S2 — CID 114808153

IUPAC4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C11H20F3N3O2S2/c1-2-8-3-5-10(6-4-8,9(15)20)17-21(18,19)16-7-11(12,13)14/h8,16-17H,2-7H2,1H3,(H2,15,20)
InChIKeyZAULGTWLICJNAL-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.60
Rot. Bonds6

About 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide

4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide (PubChem CID 114808153) has the molecular formula C11H20F3N3O2S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
PubChem CID114808153
Molecular FormulaC11H20F3N3O2S2
Molecular Weight347.43 g/mol
Exact Mass347.09
IUPAC Name4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C11H20F3N3O2S2/c1-2-8-3-5-10(6-4-8,9(15)20)17-21(18,19)16-7-11(12,13)14/h8,16-17H,2-7H2,1H3,(H2,15,20)
InChIKeyZAULGTWLICJNAL-UHFFFAOYSA-N
XLogP1.60
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 28940750
1-(Difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122873
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83047750
1-(aminomethyl)-4-methyl-N-(2,2,2-trifluoroethylsulfamoyl)cyclohexan-1-amine
CID 114803364
1-(aminomethyl)-4-ethyl-N-(2,2,2-trifluoroethylsulfamoyl)cyclohexan-1-amine
CID 114803369
1-(2,2,2-Trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808141
4-Methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808147
1-(2,2,2-Trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 114808159
2-Cyclohexyl-2-(2,2,2-trifluoroethylsulfamoylamino)ethanethioamide
CID 114808182
1-(2,2,2-Trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808193
1-(Diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61122082

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide (CID 114808153) is 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The InChIKey is ZAULGTWLICJNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2S2/c1-2-8-3-5-10(6-4-8,9(15)20)17-21(18,19)16-7-11(12,13)14/h8,16-17H,2-7H2,1H3,(H2,15,20).
What are the key properties of 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide has a molecular weight of 347.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 114808153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).