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

C7H9N3O2S — CID 12787568

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
SMILESNC(=S)CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H9N3O2S/c8-5(13)3-4-10-7(12)2-1-6(11)9-10/h1-2H,3-4H2,(H2,8,13)(H,9,11)
InChIKeyKJXLNMVQIZZAKR-UHFFFAOYSA-N
MW199.24 g/mol
LogP-0.79
Rot. Bonds3

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

3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide (PubChem CID 12787568) has the molecular formula C7H9N3O2S and a molecular weight of 199.24 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
PubChem CID12787568
Molecular FormulaC7H9N3O2S
Molecular Weight199.24 g/mol
Exact Mass199.04
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
SMILESNC(=S)CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C7H9N3O2S/c8-5(13)3-4-10-7(12)2-1-6(11)9-10/h1-2H,3-4H2,(H2,8,13)(H,9,11)
InChIKeyKJXLNMVQIZZAKR-UHFFFAOYSA-N
XLogP-0.79
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 5-0.79
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

1-(Prop-2-en-1-yl)-1,2-dihydropyridazine-3,6-dione
CID 12843593
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 113807872
2-(2-Carbamoylethyl)-2,3-dihydro-6-hydroxy-3-oxopyridazine
CID 597095
2-ethyl-1H-pyridazine-3,6-dione
CID 12289925
2-methyl-6-sulfanylidene-1H-pyridazin-3-one
CID 20327797
2-ethyl-5-sulfanyl-1H-pyridazine-3,6-dione
CID 144135844
2-(3-aminopropyl)-1H-pyridazine-3,6-dione
CID 16783899
4-(3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
CID 24703641
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide (CID 12787568) is 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide is NC(=S)CCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
The InChIKey is KJXLNMVQIZZAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c8-5(13)3-4-10-7(12)2-1-6(11)9-10/h1-2H,3-4H2,(H2,8,13)(H,9,11).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide has a molecular weight of 199.24 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)propanethioamide is sourced from PubChem (CID 12787568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).