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

C9H14N2S — CID 70434037

IUPAC3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine
SMILESC=C(N)CSCC1=CCC=CN1
InChIInChI=1S/C9H14N2S/c1-8(10)6-12-7-9-4-2-3-5-11-9/h3-5,11H,1-2,6-7,10H2
InChIKeyJJXSIUOSLQJTCA-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.58
Rot. Bonds4

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

3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine (PubChem CID 70434037) 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-2-amine.

Molecular Properties

Compound Name3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine
PubChem CID70434037
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine
SMILESC=C(N)CSCC1=CCC=CN1
InChIInChI=1S/C9H14N2S/c1-8(10)6-12-7-9-4-2-3-5-11-9/h3-5,11H,1-2,6-7,10H2
InChIKeyJJXSIUOSLQJTCA-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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine?
The IUPAC name of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine (CID 70434037) is 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine.
What is the SMILES notation for 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine?
The canonical SMILES for 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine is C=C(N)CSCC1=CCC=CN1.
What is the InChIKey of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine?
The InChIKey is JJXSIUOSLQJTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-8(10)6-12-7-9-4-2-3-5-11-9/h3-5,11H,1-2,6-7,10H2.
What are the key properties of 3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-amine?
3-(1,4-dihydropyridin-2-ylmethylsulfanyl)prop-1-en-2-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-2-amine is sourced from PubChem (CID 70434037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).