3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide

C10H18N2OS — CID 114693714

IUPAC3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide
SMILESCSCCC(=O)NCC1=CCNCC1
InChIInChI=1S/C10H18N2OS/c1-14-7-4-10(13)12-8-9-2-5-11-6-3-9/h2,11H,3-8H2,1H3,(H,12,13)
InChIKeyATEKFGSGAJUZOP-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.78
Rot. Bonds5

About 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide

3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide (PubChem CID 114693714) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide
PubChem CID114693714
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide
SMILESCSCCC(=O)NCC1=CCNCC1
InChIInChI=1S/C10H18N2OS/c1-14-7-4-10(13)12-8-9-2-5-11-6-3-9/h2,11H,3-8H2,1H3,(H,12,13)
InChIKeyATEKFGSGAJUZOP-UHFFFAOYSA-N
XLogP0.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide (CID 114693714) is 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide is CSCCC(=O)NCC1=CCNCC1.
What is the InChIKey of 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide?
The InChIKey is ATEKFGSGAJUZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-14-7-4-10(13)12-8-9-2-5-11-6-3-9/h2,11H,3-8H2,1H3,(H,12,13).
What are the key properties of 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide?
3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide has a molecular weight of 214.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 114693714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).