4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione

C16H20N2O2S3 — CID 58000263

IUPAC4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
SMILESCSC(SC)=C1C(=O)C(c2cccs2)=NN(CCC(C)C)C1=O
InChIInChI=1S/C16H20N2O2S3/c1-10(2)7-8-18-15(20)12(16(21-3)22-4)14(19)13(17-18)11-6-5-9-23-11/h5-6,9-10H,7-8H2,1-4H3
InChIKeyXKXNCIGIGCWUNO-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.85
Rot. Bonds6

About 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione

4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione (PubChem CID 58000263) has the molecular formula C16H20N2O2S3 and a molecular weight of 368.55 g/mol. Its IUPAC name is 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione.

Molecular Properties

Compound Name4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
PubChem CID58000263
Molecular FormulaC16H20N2O2S3
Molecular Weight368.55 g/mol
Exact Mass368.07
IUPAC Name4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
SMILESCSC(SC)=C1C(=O)C(c2cccs2)=NN(CCC(C)C)C1=O
InChIInChI=1S/C16H20N2O2S3/c1-10(2)7-8-18-15(20)12(16(21-3)22-4)14(19)13(17-18)11-6-5-9-23-11/h5-6,9-10H,7-8H2,1-4H3
InChIKeyXKXNCIGIGCWUNO-UHFFFAOYSA-N
XLogP3.85
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The IUPAC name of 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione (CID 58000263) is 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione.
What is the SMILES notation for 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The canonical SMILES for 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione is CSC(SC)=C1C(=O)C(c2cccs2)=NN(CCC(C)C)C1=O.
What is the InChIKey of 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The InChIKey is XKXNCIGIGCWUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S3/c1-10(2)7-8-18-15(20)12(16(21-3)22-4)14(19)13(17-18)11-6-5-9-23-11/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione has a molecular weight of 368.55 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(methylsulfanyl)methylidene]-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione is sourced from PubChem (CID 58000263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).