2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate

C10H14N2S2 — CID 146594646

IUPAC2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate
SMILESC/C=C\C(=N/C)SSC1=NCCC=C1
InChIInChI=1S/C10H14N2S2/c1-3-6-9(11-2)13-14-10-7-4-5-8-12-10/h3-4,6-7H,5,8H2,1-2H3/b6-3-,11-9+
InChIKeyZSAVYQIJYFOQIY-WYJUEORESA-N
MW226.37 g/mol
LogP3.33
Rot. Bonds1

About 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate

2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate (PubChem CID 146594646) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate.

Molecular Properties

Compound Name2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate
PubChem CID146594646
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate
SMILESC/C=C\C(=N/C)SSC1=NCCC=C1
InChIInChI=1S/C10H14N2S2/c1-3-6-9(11-2)13-14-10-7-4-5-8-12-10/h3-4,6-7H,5,8H2,1-2H3/b6-3-,11-9+
InChIKeyZSAVYQIJYFOQIY-WYJUEORESA-N
XLogP3.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate?
The IUPAC name of 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate (CID 146594646) is 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate.
What is the SMILES notation for 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate?
The canonical SMILES for 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate is C/C=C\C(=N/C)SSC1=NCCC=C1.
What is the InChIKey of 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate?
The InChIKey is ZSAVYQIJYFOQIY-WYJUEORESA-N. The full InChI is InChI=1S/C10H14N2S2/c1-3-6-9(11-2)13-14-10-7-4-5-8-12-10/h3-4,6-7H,5,8H2,1-2H3/b6-3-,11-9+.
What are the key properties of 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate?
2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate has a molecular weight of 226.37 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyridin-6-ylsulfanyl (Z)-N-methylbut-2-enimidothioate is sourced from PubChem (CID 146594646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).