1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide

C11H20F3N3O2S2 — CID 83048165

IUPAC1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)CCCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C11H20F3N3O2S2/c1-17-6-4-10(5-7-17,9(15)20)16-21(18,19)8-2-3-11(12,13)14/h16H,2-8H2,1H3,(H2,15,20)
InChIKeyXAPMGWXGHWVFIA-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.00
Rot. Bonds6

About 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide

1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide (PubChem CID 83048165) has the molecular formula C11H20F3N3O2S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide
PubChem CID83048165
Molecular FormulaC11H20F3N3O2S2
Molecular Weight347.43 g/mol
Exact Mass347.09
IUPAC Name1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)CCCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C11H20F3N3O2S2/c1-17-6-4-10(5-7-17,9(15)20)16-21(18,19)8-2-3-11(12,13)14/h16H,2-8H2,1H3,(H2,15,20)
InChIKeyXAPMGWXGHWVFIA-UHFFFAOYSA-N
XLogP1.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide?
The IUPAC name of 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide (CID 83048165) is 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide.
What is the SMILES notation for 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide?
The canonical SMILES for 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide is CN1CCC(NS(=O)(=O)CCCC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide?
The InChIKey is XAPMGWXGHWVFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2S2/c1-17-6-4-10(5-7-17,9(15)20)16-21(18,19)8-2-3-11(12,13)14/h16H,2-8H2,1H3,(H2,15,20).
What are the key properties of 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide?
1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide has a molecular weight of 347.43 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,4-trifluorobutylsulfonylamino)piperidine-4-carbothioamide is sourced from PubChem (CID 83048165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).