4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione

C16H20N2O2S2 — CID 66658537

IUPAC4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
SMILESCCSC=C1C(=O)C(c2cccs2)=NN(CCC(C)C)C1=O
InChIInChI=1S/C16H20N2O2S2/c1-4-21-10-12-15(19)14(13-6-5-9-22-13)17-18(16(12)20)8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeySVBRFPIDKNYDAL-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.55
Rot. Bonds6

About 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione

4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione (PubChem CID 66658537) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione.

Molecular Properties

Compound Name4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
PubChem CID66658537
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione
SMILESCCSC=C1C(=O)C(c2cccs2)=NN(CCC(C)C)C1=O
InChIInChI=1S/C16H20N2O2S2/c1-4-21-10-12-15(19)14(13-6-5-9-22-13)17-18(16(12)20)8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeySVBRFPIDKNYDAL-UHFFFAOYSA-N
XLogP3.55
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The IUPAC name of 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione (CID 66658537) is 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione.
What is the SMILES notation for 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The canonical SMILES for 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione is CCSC=C1C(=O)C(c2cccs2)=NN(CCC(C)C)C1=O.
What is the InChIKey of 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
The InChIKey is SVBRFPIDKNYDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-4-21-10-12-15(19)14(13-6-5-9-22-13)17-18(16(12)20)8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione?
4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione has a molecular weight of 336.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethylidene)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazine-3,5-dione is sourced from PubChem (CID 66658537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).