N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide

C11H20N2O2S2 — CID 2906592

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
SMILESCC1(NC(=S)N2CCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O2S2/c1-11(5-8-17(14,15)9-11)12-10(16)13-6-3-2-4-7-13/h2-9H2,1H3,(H,12,16)
InChIKeyOUEDVPAHPMHGMJ-UHFFFAOYSA-N
MW276.43 g/mol
LogP0.92
Rot. Bonds1

About N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide

N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide (PubChem CID 2906592) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
PubChem CID2906592
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
SMILESCC1(NC(=S)N2CCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O2S2/c1-11(5-8-17(14,15)9-11)12-10(16)13-6-3-2-4-7-13/h2-9H2,1H3,(H,12,16)
InChIKeyOUEDVPAHPMHGMJ-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide (CID 2906592) is N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide is CC1(NC(=S)N2CCCCC2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The InChIKey is OUEDVPAHPMHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-11(5-8-17(14,15)9-11)12-10(16)13-6-3-2-4-7-13/h2-9H2,1H3,(H,12,16).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide has a molecular weight of 276.43 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 2906592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).