(1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine

C13H17N3S — CID 138710820

IUPAC(1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine
SMILESC=N/C(=C\C=C\C(N)=C/SC)C1=CCCN=C1
InChIInChI=1S/C13H17N3S/c1-15-13(11-5-4-8-16-9-11)7-3-6-12(14)10-17-2/h3,5-7,9-10H,1,4,8,14H2,2H3/b6-3+,12-10+,13-7-
InChIKeyMKJDJDYJFXMMBS-BTHCBILLSA-N
MW247.37 g/mol
LogP2.69
Rot. Bonds5

About (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine

(1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine (PubChem CID 138710820) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine
PubChem CID138710820
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name(1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine
SMILESC=N/C(=C\C=C\C(N)=C/SC)C1=CCCN=C1
InChIInChI=1S/C13H17N3S/c1-15-13(11-5-4-8-16-9-11)7-3-6-12(14)10-17-2/h3,5-7,9-10H,1,4,8,14H2,2H3/b6-3+,12-10+,13-7-
InChIKeyMKJDJDYJFXMMBS-BTHCBILLSA-N
XLogP2.69
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine?
The IUPAC name of (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine (CID 138710820) is (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine is C=N/C(=C\C=C\C(N)=C/SC)C1=CCCN=C1.
What is the InChIKey of (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine?
The InChIKey is MKJDJDYJFXMMBS-BTHCBILLSA-N. The full InChI is InChI=1S/C13H17N3S/c1-15-13(11-5-4-8-16-9-11)7-3-6-12(14)10-17-2/h3,5-7,9-10H,1,4,8,14H2,2H3/b6-3+,12-10+,13-7-.
What are the key properties of (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine?
(1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine has a molecular weight of 247.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-6-(2,3-dihydropyridin-5-yl)-6-(methylideneamino)-1-methylsulfanylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 138710820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).