1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H15N3O2S — CID 5189777

IUPAC1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccncc2)C(=O)N(CC)C1=S
InChIInChI=1S/C14H15N3O2S/c1-3-16-12(18)11(9-10-5-7-15-8-6-10)13(19)17(4-2)14(16)20/h5-9H,3-4H2,1-2H3
InChIKeyVRBFNMLQMYSDKS-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.46
Rot. Bonds3

About 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5189777) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5189777
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccncc2)C(=O)N(CC)C1=S
InChIInChI=1S/C14H15N3O2S/c1-3-16-12(18)11(9-10-5-7-15-8-6-10)13(19)17(4-2)14(16)20/h5-9H,3-4H2,1-2H3
InChIKeyVRBFNMLQMYSDKS-UHFFFAOYSA-N
XLogP1.46
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5189777) is 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccncc2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VRBFNMLQMYSDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-16-12(18)11(9-10-5-7-15-8-6-10)13(19)17(4-2)14(16)20/h5-9H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 289.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5189777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).