1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine

C13H19N3S — CID 146593637

IUPAC1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine
SMILESC/C=c1/ccc(N2CCN(S)CC2)n/c1=C/C
InChIInChI=1S/C13H19N3S/c1-3-11-5-6-13(14-12(11)4-2)15-7-9-16(17)10-8-15/h3-6,17H,7-10H2,1-2H3/b11-3-,12-4+
InChIKeyCXLJVKZBISZUEW-XPWJWFAVSA-N
MW249.38 g/mol
LogP0.65
Rot. Bonds1

About 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine

1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine (PubChem CID 146593637) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine.

Molecular Properties

Compound Name1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine
PubChem CID146593637
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine
SMILESC/C=c1/ccc(N2CCN(S)CC2)n/c1=C/C
InChIInChI=1S/C13H19N3S/c1-3-11-5-6-13(14-12(11)4-2)15-7-9-16(17)10-8-15/h3-6,17H,7-10H2,1-2H3/b11-3-,12-4+
InChIKeyCXLJVKZBISZUEW-XPWJWFAVSA-N
XLogP0.65
TPSA19.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine?
The IUPAC name of 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine (CID 146593637) is 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine.
What is the SMILES notation for 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine?
The canonical SMILES for 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine is C/C=c1/ccc(N2CCN(S)CC2)n/c1=C/C.
What is the InChIKey of 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine?
The InChIKey is CXLJVKZBISZUEW-XPWJWFAVSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-11-5-6-13(14-12(11)4-2)15-7-9-16(17)10-8-15/h3-6,17H,7-10H2,1-2H3/b11-3-,12-4+.
What are the key properties of 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine?
1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine has a molecular weight of 249.38 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z,6E)-5,6-di(ethylidene)-2-pyridinyl]-4-sulfanylpiperazine is sourced from PubChem (CID 146593637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).