4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione

C13H14N2O2S2 — CID 10803753

IUPAC4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione
SMILESCSC(SC)=C1C(=O)N(C)N(c2ccccc2)C1=O
InChIInChI=1S/C13H14N2O2S2/c1-14-11(16)10(13(18-2)19-3)12(17)15(14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeySUJZLLKLDLVRBD-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.34
Rot. Bonds3

About 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione

4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione (PubChem CID 10803753) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione
PubChem CID10803753
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione
SMILESCSC(SC)=C1C(=O)N(C)N(c2ccccc2)C1=O
InChIInChI=1S/C13H14N2O2S2/c1-14-11(16)10(13(18-2)19-3)12(17)15(14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeySUJZLLKLDLVRBD-UHFFFAOYSA-N
XLogP2.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenylpyrazolidine-3,4,5-trione
CID 162788375
(4E)-4-ethylidene-1-methyl-2-[4-(4-phenylphenyl)phenyl]pyrazolidine-3,5-dione
CID 22945015
3-methyl-1-phenylpyrimidine-2,4-dione
CID 14566646
4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione
CID 21139704
4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 7206806
[9-[bis(methylsulfanyl)methylidene]acridin-10-yl]phosphane
CID 70972619
methylarsonic acid;2-phenylisoindole-1,3-dione
CID 162087395
4-imino-1,5-dimethyl-2-phenylpyrazolidin-3-one
CID 146678458
5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione
CID 56984033
1-methyl-4-methylidene-2-phenyl-5-propan-2-ylpyrazolidin-3-one
CID 102361650
methyl N-(1,3-dioxoisoindol-2-yl)-N-methyl-N'-phenylcarbamimidothioate;hydroiodide
CID 12768104
1,2-diphenyl-4-propan-2-ylpyrazolidine-3,5-dione
CID 602962

Frequently Asked Questions

What is the IUPAC name of 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione (CID 10803753) is 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione is CSC(SC)=C1C(=O)N(C)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione?
The InChIKey is SUJZLLKLDLVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-14-11(16)10(13(18-2)19-3)12(17)15(14)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione?
4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione has a molecular weight of 294.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 10803753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).