4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide

C8H15F2N3O2S2 — CID 61121991

IUPAC4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1
InChIInChI=1S/C8H15F2N3O2S2/c1-13-4-2-8(3-5-13,6(11)16)12-17(14,15)7(9)10/h7,12H,2-5H2,1H3,(H2,11,16)
InChIKeyCAMBREBEFOZOSH-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.12
Rot. Bonds4

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

4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide (PubChem CID 61121991) has the molecular formula C8H15F2N3O2S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
PubChem CID61121991
Molecular FormulaC8H15F2N3O2S2
Molecular Weight287.36 g/mol
Exact Mass287.06
IUPAC Name4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1
InChIInChI=1S/C8H15F2N3O2S2/c1-13-4-2-8(3-5-13,6(11)16)12-17(14,15)7(9)10/h7,12H,2-5H2,1H3,(H2,11,16)
InChIKeyCAMBREBEFOZOSH-UHFFFAOYSA-N
XLogP-0.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)-1-methylpiperidin-4-yl]-1,1-difluoromethanesulfonamide
CID 28940568
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]pentanethioamide
CID 63341908
2-[4-(Difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide
CID 63626102
1-(Difluoromethylsulfonyl)piperidine-4-carbothioamide
CID 64428061
2-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanethioamide
CID 65598566
1-Methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide
CID 83048165
N-[4-(aminomethyl)-1-methylpiperidin-4-yl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83067864
1-(Difluoromethylsulfonyl)-4-methylpiperidine-4-carbothioamide
CID 107161297
1-Methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide
CID 114808187
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine
CID 119052625
4-(Methanesulfonamido)-1-methylpiperidine-4-carbothioamide
CID 61122963
1-Methyl-4-(propan-2-ylsulfonylamino)piperidine-4-carbothioamide
CID 61123750

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The IUPAC name of 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide (CID 61121991) is 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The canonical SMILES for 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide is CN1CCC(NS(=O)(=O)C(F)F)(C(N)=S)CC1.
What is the InChIKey of 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The InChIKey is CAMBREBEFOZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2N3O2S2/c1-13-4-2-8(3-5-13,6(11)16)12-17(14,15)7(9)10/h7,12H,2-5H2,1H3,(H2,11,16).
What are the key properties of 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide has a molecular weight of 287.36 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 61121991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).