5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H14N2O2S — CID 101253914

IUPAC5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1(C)C(=O)NC(=S)N(c2cccc3ccccc23)C1=O
InChIInChI=1S/C16H14N2O2S/c1-16(2)13(19)17-15(21)18(14(16)20)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H,17,19,21)
InChIKeyIBQFVHGHMHLSDM-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.61
Rot. Bonds1

About 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 101253914) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID101253914
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1(C)C(=O)NC(=S)N(c2cccc3ccccc23)C1=O
InChIInChI=1S/C16H14N2O2S/c1-16(2)13(19)17-15(21)18(14(16)20)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H,17,19,21)
InChIKeyIBQFVHGHMHLSDM-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.61
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 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 101253914) is 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1(C)C(=O)NC(=S)N(c2cccc3ccccc23)C1=O.
What is the InChIKey of 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IBQFVHGHMHLSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-16(2)13(19)17-15(21)18(14(16)20)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H,17,19,21).
What are the key properties of 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 298.37 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 101253914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).