5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione

C12H20N2O3S — CID 23622371

IUPAC5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCCSCC1(CCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N2O3S/c1-3-5-7-18-8-12(6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyJJUJGFYYWQYGIN-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.67
Rot. Bonds7

About 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione

5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 23622371) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID23622371
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCCSCC1(CCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N2O3S/c1-3-5-7-18-8-12(6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyJJUJGFYYWQYGIN-UHFFFAOYSA-N
XLogP1.67
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 23622371) is 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCCSCC1(CCC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JJUJGFYYWQYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-5-7-18-8-12(6-4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione?
5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 272.37 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 23622371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).