5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H22N2O2S — CID 3033383

IUPAC5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H22N2O2S/c1-4-6-7-8-9(3)13(5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyUKTWGWVYYJHQQN-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.13
Rot. Bonds6

About 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033383) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033383
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H22N2O2S/c1-4-6-7-8-9(3)13(5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyUKTWGWVYYJHQQN-UHFFFAOYSA-N
XLogP2.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033383) is 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCC(C)C1(CC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UKTWGWVYYJHQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-6-7-8-9(3)13(5-2)10(16)14-12(18)15-11(13)17/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 270.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-heptan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).