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

C18H16N2O2S — CID 877365

IUPAC1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1N1C(=O)CC(=O)N(c2ccccc2C)C1=S
InChIInChI=1S/C18H16N2O2S/c1-12-7-3-5-9-14(12)19-16(21)11-17(22)20(18(19)23)15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3
InChIKeySNXATZBJSAEVEW-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.36
Rot. Bonds2

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

1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 877365) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID877365
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1N1C(=O)CC(=O)N(c2ccccc2C)C1=S
InChIInChI=1S/C18H16N2O2S/c1-12-7-3-5-9-14(12)19-16(21)11-17(22)20(18(19)23)15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3
InChIKeySNXATZBJSAEVEW-UHFFFAOYSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
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-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 877365) is 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccccc1N1C(=O)CC(=O)N(c2ccccc2C)C1=S.
What is the InChIKey of 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SNXATZBJSAEVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-7-3-5-9-14(12)19-16(21)11-17(22)20(18(19)23)15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 324.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 877365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).