3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine

C9H14N2S — CID 70046316

IUPAC3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine
SMILESNC=CCSCC1=CCC=CN1
InChIInChI=1S/C9H14N2S/c10-5-3-7-12-8-9-4-1-2-6-11-9/h2-6,11H,1,7-8,10H2
InChIKeyNLYKNILQZPTLDR-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.58
Rot. Bonds4

About 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine

3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine (PubChem CID 70046316) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine.

Molecular Properties

Compound Name3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine
PubChem CID70046316
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine
SMILESNC=CCSCC1=CCC=CN1
InChIInChI=1S/C9H14N2S/c10-5-3-7-12-8-9-4-1-2-6-11-9/h2-6,11H,1,7-8,10H2
InChIKeyNLYKNILQZPTLDR-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine?
The IUPAC name of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine (CID 70046316) is 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine.
What is the SMILES notation for 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine?
The canonical SMILES for 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine is NC=CCSCC1=CCC=CN1.
What is the InChIKey of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine?
The InChIKey is NLYKNILQZPTLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c10-5-3-7-12-8-9-4-1-2-6-11-9/h2-6,11H,1,7-8,10H2.
What are the key properties of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine?
3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-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 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-1-amine is sourced from PubChem (CID 70046316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).