1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H10N2O2S — CID 3619163

IUPAC1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)CC(=O)NC2=S)c1
InChIInChI=1S/C11H10N2O2S/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyXZMJBHZQEFYKFY-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.13
Rot. Bonds1

About 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3619163) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3619163
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)CC(=O)NC2=S)c1
InChIInChI=1S/C11H10N2O2S/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyXZMJBHZQEFYKFY-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.13
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 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3619163) is 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)CC(=O)NC2=S)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XZMJBHZQEFYKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16).
What are the key properties of 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 234.28 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3619163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).