1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H17N3O2S — CID 20727589

IUPAC1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=CN(C)C=C2)C(=O)N(CC)C1=S
InChIInChI=1S/C14H17N3O2S/c1-4-16-12(18)11(10-6-8-15(3)9-7-10)13(19)17(5-2)14(16)20/h6-9H,4-5H2,1-3H3
InChIKeyKYJZERXHSZOOPW-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.25
Rot. Bonds2

About 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 20727589) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID20727589
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=CN(C)C=C2)C(=O)N(CC)C1=S
InChIInChI=1S/C14H17N3O2S/c1-4-16-12(18)11(10-6-8-15(3)9-7-10)13(19)17(5-2)14(16)20/h6-9H,4-5H2,1-3H3
InChIKeyKYJZERXHSZOOPW-UHFFFAOYSA-N
XLogP1.25
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 20727589) is 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C2C=CN(C)C=C2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KYJZERXHSZOOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-16-12(18)11(10-6-8-15(3)9-7-10)13(19)17(5-2)14(16)20/h6-9H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 291.38 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(1-methyl-4-pyridinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 20727589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).