N-(2,3-dihydropyridin-3-yl)ethanethioamide

C7H10N2S — CID 122448250

IUPACN-(2,3-dihydropyridin-3-yl)ethanethioamide
SMILESCC(=S)NC1C=CC=NC1
InChIInChI=1S/C7H10N2S/c1-6(10)9-7-3-2-4-8-5-7/h2-4,7H,5H2,1H3,(H,9,10)
InChIKeyAPDNJLIOZRBOQB-UHFFFAOYSA-N
MW154.24 g/mol
LogP0.93
Rot. Bonds1

About N-(2,3-dihydropyridin-3-yl)ethanethioamide

N-(2,3-dihydropyridin-3-yl)ethanethioamide (PubChem CID 122448250) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is N-(2,3-dihydropyridin-3-yl)ethanethioamide.

Molecular Properties

Compound NameN-(2,3-dihydropyridin-3-yl)ethanethioamide
PubChem CID122448250
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC NameN-(2,3-dihydropyridin-3-yl)ethanethioamide
SMILESCC(=S)NC1C=CC=NC1
InChIInChI=1S/C7H10N2S/c1-6(10)9-7-3-2-4-8-5-7/h2-4,7H,5H2,1H3,(H,9,10)
InChIKeyAPDNJLIOZRBOQB-UHFFFAOYSA-N
XLogP0.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,3-dihydropyridin-3-yl)ethanethioamide?
The IUPAC name of N-(2,3-dihydropyridin-3-yl)ethanethioamide (CID 122448250) is N-(2,3-dihydropyridin-3-yl)ethanethioamide.
What is the SMILES notation for N-(2,3-dihydropyridin-3-yl)ethanethioamide?
The canonical SMILES for N-(2,3-dihydropyridin-3-yl)ethanethioamide is CC(=S)NC1C=CC=NC1.
What is the InChIKey of N-(2,3-dihydropyridin-3-yl)ethanethioamide?
The InChIKey is APDNJLIOZRBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c1-6(10)9-7-3-2-4-8-5-7/h2-4,7H,5H2,1H3,(H,9,10).
What are the key properties of N-(2,3-dihydropyridin-3-yl)ethanethioamide?
N-(2,3-dihydropyridin-3-yl)ethanethioamide has a molecular weight of 154.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydropyridin-3-yl)ethanethioamide is sourced from PubChem (CID 122448250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).