1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide

C9H16F2N2O2S2 — CID 61122873

IUPAC1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1
InChIInChI=1S/C9H16F2N2O2S2/c1-6-2-4-9(5-3-6,7(12)16)13-17(14,15)8(10)11/h6,8,13H,2-5H2,1H3,(H2,12,16)
InChIKeyKDHMSDNNPVNYBA-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.36
Rot. Bonds4

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

1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (PubChem CID 61122873) has the molecular formula C9H16F2N2O2S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
PubChem CID61122873
Molecular FormulaC9H16F2N2O2S2
Molecular Weight286.37 g/mol
Exact Mass286.06
IUPAC Name1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1
InChIInChI=1S/C9H16F2N2O2S2/c1-6-2-4-9(5-3-6,7(12)16)13-17(14,15)8(10)11/h6,8,13H,2-5H2,1H3,(H2,12,16)
InChIKeyKDHMSDNNPVNYBA-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.36
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-(1,4-dimethylcyclohexyl)-1,1,1-trifluoromethanesulfonamide
CID 177855033
N-[1-(aminomethyl)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 28940710
1-(Difluoromethylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122077
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
4-Methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83048428
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
N-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83068012
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
1-(Ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The IUPAC name of 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide (CID 61122873) is 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The canonical SMILES for 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1.
What is the InChIKey of 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
The InChIKey is KDHMSDNNPVNYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S2/c1-6-2-4-9(5-3-6,7(12)16)13-17(14,15)8(10)11/h6,8,13H,2-5H2,1H3,(H2,12,16).
What are the key properties of 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide?
1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide has a molecular weight of 286.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide is sourced from PubChem (CID 61122873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).