(E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine

C12H20N2S — CID 69350472

IUPAC(E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine
SMILESCCSC1=CC(/C=C/CCN)=CN(C)C1
InChIInChI=1S/C12H20N2S/c1-3-15-12-8-11(6-4-5-7-13)9-14(2)10-12/h4,6,8-9H,3,5,7,10,13H2,1-2H3/b6-4+
InChIKeyGHTUQVHYYBGFEN-GQCTYLIASA-N
MW224.37 g/mol
LogP2.36
Rot. Bonds5

About (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine

(E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine (PubChem CID 69350472) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine
PubChem CID69350472
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine
SMILESCCSC1=CC(/C=C/CCN)=CN(C)C1
InChIInChI=1S/C12H20N2S/c1-3-15-12-8-11(6-4-5-7-13)9-14(2)10-12/h4,6,8-9H,3,5,7,10,13H2,1-2H3/b6-4+
InChIKeyGHTUQVHYYBGFEN-GQCTYLIASA-N
XLogP2.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine (CID 69350472) is (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine is CCSC1=CC(/C=C/CCN)=CN(C)C1.
What is the InChIKey of (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine?
The InChIKey is GHTUQVHYYBGFEN-GQCTYLIASA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-15-12-8-11(6-4-5-7-13)9-14(2)10-12/h4,6,8-9H,3,5,7,10,13H2,1-2H3/b6-4+.
What are the key properties of (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine?
(E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine has a molecular weight of 224.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-ethylsulfanyl-1-methyl-2H-pyridin-5-yl)but-3-en-1-amine is sourced from PubChem (CID 69350472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).