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

C8H12N2O2S — CID 5153171

IUPAC5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyIRSXYVMZLDSECN-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.32
Rot. Bonds3

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

5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5153171) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5153171
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C8H12N2O2S/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyIRSXYVMZLDSECN-UHFFFAOYSA-N
XLogP0.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
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-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5153171) is 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCC1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IRSXYVMZLDSECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13).
What are the key properties of 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 200.26 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5153171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).