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

C14H16N2O3S — CID 107647379

IUPAC1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccccc2SC)C1=O
InChIInChI=1S/C14H16N2O3S/c1-3-6-9-12(17)15-14(19)16(13(9)18)10-7-4-5-8-11(10)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,15,17,19)
InChIKeyPMWHJIVQINVUOU-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.41
Rot. Bonds4

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

1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 107647379) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID107647379
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2ccccc2SC)C1=O
InChIInChI=1S/C14H16N2O3S/c1-3-6-9-12(17)15-14(19)16(13(9)18)10-7-4-5-8-11(10)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,15,17,19)
InChIKeyPMWHJIVQINVUOU-UHFFFAOYSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 107647379) is 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(c2ccccc2SC)C1=O.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PMWHJIVQINVUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-6-9-12(17)15-14(19)16(13(9)18)10-7-4-5-8-11(10)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,15,17,19).
What are the key properties of 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 292.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 107647379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).