4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide

C8H11N3O2S — CID 24703641

IUPAC4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
SMILESNC(=S)CCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H11N3O2S/c9-6(14)2-1-5-11-8(13)4-3-7(12)10-11/h3-4H,1-2,5H2,(H2,9,14)(H,10,12)
InChIKeyBDTWIJARPDNSFC-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.40
Rot. Bonds4

About 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide

4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide (PubChem CID 24703641) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide.

Molecular Properties

Compound Name4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
PubChem CID24703641
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
SMILESNC(=S)CCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H11N3O2S/c9-6(14)2-1-5-11-8(13)4-3-7(12)10-11/h3-4H,1-2,5H2,(H2,9,14)(H,10,12)
InChIKeyBDTWIJARPDNSFC-UHFFFAOYSA-N
XLogP-0.40
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
CID 12787568
1-Butyl-1,2-dihydro-3,6-pyridazinedione
CID 246498
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 113807872
2-pentyl-1H-pyridazine-3,6-dione
CID 70599423
2-(4-aminobutyl)-1H-pyridazine-3,6-dione
CID 20114400
2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
CID 24709553
2-propyl-1H-pyridazine-3,6-dione
CID 39848286
N-(3-amino-3-sulfanylidenepropyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 43290872
N-(3-amino-3-sulfanylidenepropyl)-3-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
CID 43290876
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide
CID 43368087
5-(3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide
CID 61522801
2-(5-aminopentyl)-1H-pyridazine-3,6-dione
CID 61524801

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
The IUPAC name of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide (CID 24703641) is 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide.
What is the SMILES notation for 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
The canonical SMILES for 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide is NC(=S)CCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
The InChIKey is BDTWIJARPDNSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c9-6(14)2-1-5-11-8(13)4-3-7(12)10-11/h3-4H,1-2,5H2,(H2,9,14)(H,10,12).
What are the key properties of 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide has a molecular weight of 213.26 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide is sourced from PubChem (CID 24703641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).