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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Related Compounds

1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 886800
ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 168917608
1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2266625
1-(3-methylphenyl)-5-sulfanylidenepyrrolidin-2-one
CID 141465001
1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880395
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6434612
9-methyl-5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 165413190
7-(3-methylphenyl)-5,7-diazaspiro[3.5]nonane-6,8-dione
CID 79852183
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 112597689
3,3-dimethyl-6-(3-methylphenyl)-7-sulfanylidene-1,7a-dihydroimidazo[1,5-c][1,3]thiazol-5-one
CID 110190121
1-(3-methylphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 56977746

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).