1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide

C10H18F2N2O2S2 — CID 61125069

IUPAC1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1
InChIInChI=1S/C10H18F2N2O2S2/c1-2-7-3-5-10(6-4-7,8(13)17)14-18(15,16)9(11)12/h7,9,14H,2-6H2,1H3,(H2,13,17)
InChIKeyOFCFFFGLRDQZOA-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.75
Rot. Bonds5

About 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide

1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide (PubChem CID 61125069) has the molecular formula C10H18F2N2O2S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
PubChem CID61125069
Molecular FormulaC10H18F2N2O2S2
Molecular Weight300.40 g/mol
Exact Mass300.08
IUPAC Name1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
SMILESCCC1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1
InChIInChI=1S/C10H18F2N2O2S2/c1-2-7-3-5-10(6-4-7,8(13)17)14-18(15,16)9(11)12/h7,9,14H,2-6H2,1H3,(H2,13,17)
InChIKeyOFCFFFGLRDQZOA-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
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)cyclohexane-1-carbothioamide
CID 61122077
1-(Difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122873
1-(Difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123579
1-(Difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
CID 61125071
N-[1-(aminomethyl)-4-ethylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83047750
4-Methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83048428
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
4-Methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808147
4-Ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808153
4-Methyl-1-(propylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122275
1-(Butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122277

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide (CID 61125069) is 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide is CCC1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1.
What is the InChIKey of 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
The InChIKey is OFCFFFGLRDQZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2S2/c1-2-7-3-5-10(6-4-7,8(13)17)14-18(15,16)9(11)12/h7,9,14H,2-6H2,1H3,(H2,13,17).
What are the key properties of 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide?
1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide has a molecular weight of 300.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61125069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).