4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide

C14H21N3OS2 — CID 82896875

IUPAC4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(CCn2ccccc2=O)CC1
InChIInChI=1S/C14H21N3OS2/c1-20-14(13(15)19)5-8-16(9-6-14)10-11-17-7-3-2-4-12(17)18/h2-4,7H,5-6,8-11H2,1H3,(H2,15,19)
InChIKeyLFUGVCUZHRGOKP-UHFFFAOYSA-N
MW311.48 g/mol
LogP1.33
Rot. Bonds5

About 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide

4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide (PubChem CID 82896875) has the molecular formula C14H21N3OS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide
PubChem CID82896875
Molecular FormulaC14H21N3OS2
Molecular Weight311.48 g/mol
Exact Mass311.11
IUPAC Name4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(CCn2ccccc2=O)CC1
InChIInChI=1S/C14H21N3OS2/c1-20-14(13(15)19)5-8-16(9-6-14)10-11-17-7-3-2-4-12(17)18/h2-4,7H,5-6,8-11H2,1H3,(H2,15,19)
InChIKeyLFUGVCUZHRGOKP-UHFFFAOYSA-N
XLogP1.33
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide?
The IUPAC name of 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide (CID 82896875) is 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide.
What is the SMILES notation for 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide?
The canonical SMILES for 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide is CSC1(C(N)=S)CCN(CCn2ccccc2=O)CC1.
What is the InChIKey of 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide?
The InChIKey is LFUGVCUZHRGOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS2/c1-20-14(13(15)19)5-8-16(9-6-14)10-11-17-7-3-2-4-12(17)18/h2-4,7H,5-6,8-11H2,1H3,(H2,15,19).
What are the key properties of 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide?
4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide has a molecular weight of 311.48 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide is sourced from PubChem (CID 82896875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).