1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide

C9H17F3N4O2S2 — CID 114808187

IUPAC1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C9H17F3N4O2S2/c1-16-4-2-8(3-5-16,7(13)19)15-20(17,18)14-6-9(10,11)12/h14-15H,2-6H2,1H3,(H2,13,19)
InChIKeyHNELJYQKVRSTLX-UHFFFAOYSA-N
MW334.39 g/mol
LogP-0.28
Rot. Bonds5

About 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide

1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide (PubChem CID 114808187) has the molecular formula C9H17F3N4O2S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide
PubChem CID114808187
Molecular FormulaC9H17F3N4O2S2
Molecular Weight334.39 g/mol
Exact Mass334.07
IUPAC Name1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C9H17F3N4O2S2/c1-16-4-2-8(3-5-16,7(13)19)15-20(17,18)14-6-9(10,11)12/h14-15H,2-6H2,1H3,(H2,13,19)
InChIKeyHNELJYQKVRSTLX-UHFFFAOYSA-N
XLogP-0.28
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
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
4-(Difluoromethylsulfonylamino)-1-methylpiperidine-4-carbothioamide
CID 61121991
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
4-(aminomethyl)-1-methyl-N-(2,2,2-trifluoroethylsulfamoyl)piperidin-4-amine
CID 114803347
2-[4-(2,2,2-Trifluoroethylsulfamoylamino)piperidin-1-yl]ethanethioamide
CID 114808398
4-(Diethylsulfamoylamino)-1-methylpiperidine-4-carbothioamide
CID 61121992
1-Methyl-4-(piperidin-1-ylsulfonylamino)piperidine-4-carbothioamide
CID 61121993
1-Methyl-4-(pyrrolidin-1-ylsulfonylamino)piperidine-4-carbothioamide
CID 61123382
4-(Dimethylsulfamoylamino)-1-methylpiperidine-4-carbothioamide
CID 61123385
2-Ethyl-2-(piperidin-1-ylsulfonylamino)butanethioamide
CID 61124486
1-Methyl-4-[[methyl(propan-2-yl)sulfamoyl]amino]piperidine-4-carbothioamide
CID 61453590

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide (CID 114808187) is 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide is CN1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide?
The InChIKey is HNELJYQKVRSTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2S2/c1-16-4-2-8(3-5-16,7(13)19)15-20(17,18)14-6-9(10,11)12/h14-15H,2-6H2,1H3,(H2,13,19).
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide?
1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide has a molecular weight of 334.39 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethylsulfamoylamino)piperidine-4-carbothioamide is sourced from PubChem (CID 114808187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).