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

C9H14N2O2S — CID 59065440

IUPAC1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C)C(=O)N(CC)C1=S
InChIInChI=1S/C9H14N2O2S/c1-4-10-7(12)6(3)8(13)11(5-2)9(10)14/h6H,4-5H2,1-3H3
InChIKeyDRMHWRVUMCHVNX-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.62
Rot. Bonds2

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

1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 59065440) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID59065440
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C)C(=O)N(CC)C1=S
InChIInChI=1S/C9H14N2O2S/c1-4-10-7(12)6(3)8(13)11(5-2)9(10)14/h6H,4-5H2,1-3H3
InChIKeyDRMHWRVUMCHVNX-UHFFFAOYSA-N
XLogP0.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 59065440) is 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(C)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DRMHWRVUMCHVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-4-10-7(12)6(3)8(13)11(5-2)9(10)14/h6H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 214.29 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 59065440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).