1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine

C9H14N2S — CID 70046315

IUPAC1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine
SMILESC=CC(N)SCC1=CCC=CN1
InChIInChI=1S/C9H14N2S/c1-2-9(10)12-7-8-5-3-4-6-11-8/h2,4-6,9,11H,1,3,7,10H2
InChIKeyNMWICRYIJFLRPI-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.58
Rot. Bonds4

About 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine

1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine (PubChem CID 70046315) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine
PubChem CID70046315
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine
SMILESC=CC(N)SCC1=CCC=CN1
InChIInChI=1S/C9H14N2S/c1-2-9(10)12-7-8-5-3-4-6-11-8/h2,4-6,9,11H,1,3,7,10H2
InChIKeyNMWICRYIJFLRPI-UHFFFAOYSA-N
XLogP1.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine?
The IUPAC name of 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine (CID 70046315) is 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine.
What is the SMILES notation for 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine?
The canonical SMILES for 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine is C=CC(N)SCC1=CCC=CN1.
What is the InChIKey of 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine?
The InChIKey is NMWICRYIJFLRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-2-9(10)12-7-8-5-3-4-6-11-8/h2,4-6,9,11H,1,3,7,10H2.
What are the key properties of 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine?
1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine has a molecular weight of 182.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-2-en-1-amine is sourced from PubChem (CID 70046315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).