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

C12H18N2O2S — CID 89192454

IUPAC1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC(C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C12H18N2O2S/c1-5-13-10(15)9(7-8(3)4)11(16)14(6-2)12(13)17/h7-8H,5-6H2,1-4H3
InChIKeyJODBKEBHYMVDLU-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.56
Rot. Bonds3

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

1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 89192454) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID89192454
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC(C)C)C(=O)N(CC)C1=S
InChIInChI=1S/C12H18N2O2S/c1-5-13-10(15)9(7-8(3)4)11(16)14(6-2)12(13)17/h7-8H,5-6H2,1-4H3
InChIKeyJODBKEBHYMVDLU-UHFFFAOYSA-N
XLogP1.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 89192454) is 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=CC(C)C)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JODBKEBHYMVDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-5-13-10(15)9(7-8(3)4)11(16)14(6-2)12(13)17/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 254.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(2-methylpropylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 89192454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).