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

C9H14N2O2S — CID 4016437

IUPAC5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C9H14N2O2S/c1-3-4-5-6-7(12)10-9(14)11(2)8(6)13/h6H,3-5H2,1-2H3,(H,10,12,14)
InChIKeyGYAQXINQSJDJPH-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.67
Rot. Bonds3

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

5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4016437) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4016437
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C9H14N2O2S/c1-3-4-5-6-7(12)10-9(14)11(2)8(6)13/h6H,3-5H2,1-2H3,(H,10,12,14)
InChIKeyGYAQXINQSJDJPH-UHFFFAOYSA-N
XLogP0.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
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 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4016437) is 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCC1C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GYAQXINQSJDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-4-5-6-7(12)10-9(14)11(2)8(6)13/h6H,3-5H2,1-2H3,(H,10,12,14).
What are the key properties of 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 214.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4016437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).