4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide

C11H23N3O2S2 — CID 63689903

IUPAC4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)C(C)(C)C)(C(N)=S)CC1
InChIInChI=1S/C11H23N3O2S2/c1-10(2,3)18(15,16)13-11(9(12)17)5-7-14(4)8-6-11/h13H,5-8H2,1-4H3,(H2,12,17)
InChIKeyJDIHHWJYIBERFW-UHFFFAOYSA-N
MW293.46 g/mol
LogP0.45
Rot. Bonds3

About 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide

4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide (PubChem CID 63689903) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide
PubChem CID63689903
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(NS(=O)(=O)C(C)(C)C)(C(N)=S)CC1
InChIInChI=1S/C11H23N3O2S2/c1-10(2,3)18(15,16)13-11(9(12)17)5-7-14(4)8-6-11/h13H,5-8H2,1-4H3,(H2,12,17)
InChIKeyJDIHHWJYIBERFW-UHFFFAOYSA-N
XLogP0.45
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 50.45
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 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide (CID 63689903) is 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide is CN1CCC(NS(=O)(=O)C(C)(C)C)(C(N)=S)CC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
The InChIKey is JDIHHWJYIBERFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-10(2,3)18(15,16)13-11(9(12)17)5-7-14(4)8-6-11/h13H,5-8H2,1-4H3,(H2,12,17).
What are the key properties of 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide?
4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide has a molecular weight of 293.46 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-1-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 63689903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).