5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H10Cl2N2O2S — CID 794556

IUPAC5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)C(=O)N(C)C1=S
InChIInChI=1S/C13H10Cl2N2O2S/c1-16-11(18)9(12(19)17(2)13(16)20)5-7-3-4-8(14)6-10(7)15/h3-6H,1-2H3
InChIKeySITBPLHFPBOYAG-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.59
Rot. Bonds1

About 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 794556) has the molecular formula C13H10Cl2N2O2S and a molecular weight of 329.21 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID794556
Molecular FormulaC13H10Cl2N2O2S
Molecular Weight329.21 g/mol
Exact Mass327.98
IUPAC Name5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)C(=O)N(C)C1=S
InChIInChI=1S/C13H10Cl2N2O2S/c1-16-11(18)9(12(19)17(2)13(16)20)5-7-3-4-8(14)6-10(7)15/h3-6H,1-2H3
InChIKeySITBPLHFPBOYAG-UHFFFAOYSA-N
XLogP2.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-methylimidazolidine-2,4-dione
CID 51062684
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018583
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349984
3-tert-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515021
(5Z)-3-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145727
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126056364
(4E)-4-[(2,4-dichlorophenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 6049349
5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 91962824
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4645597
5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50859320

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 794556) is 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(Cl)cc2Cl)C(=O)N(C)C1=S.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SITBPLHFPBOYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S/c1-16-11(18)9(12(19)17(2)13(16)20)5-7-3-4-8(14)6-10(7)15/h3-6H,1-2H3.
What are the key properties of 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 329.21 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 794556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).