N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide

C12H18N4O3S — CID 63270780

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
SMILESCc1c(C)c(=O)n(CC(=O)N(C)CCC(N)=S)[nH]c1=O
InChIInChI=1S/C12H18N4O3S/c1-7-8(2)12(19)16(14-11(7)18)6-10(17)15(3)5-4-9(13)20/h4-6H2,1-3H3,(H2,13,20)(H,14,18)
InChIKeyYAXQINKNERIJSH-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.71
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide (PubChem CID 63270780) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
PubChem CID63270780
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
SMILESCc1c(C)c(=O)n(CC(=O)N(C)CCC(N)=S)[nH]c1=O
InChIInChI=1S/C12H18N4O3S/c1-7-8(2)12(19)16(14-11(7)18)6-10(17)15(3)5-4-9(13)20/h4-6H2,1-3H3,(H2,13,20)(H,14,18)
InChIKeyYAXQINKNERIJSH-UHFFFAOYSA-N
XLogP-0.71
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 43290872
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
CID 63270730
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
CID 63270735
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide
CID 63270736
N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
CID 63270737
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 63271315
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
CID 63271395
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetohydrazide
CID 63578895

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide (CID 63270780) is N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide is Cc1c(C)c(=O)n(CC(=O)N(C)CCC(N)=S)[nH]c1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
The InChIKey is YAXQINKNERIJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-7-8(2)12(19)16(14-11(7)18)6-10(17)15(3)5-4-9(13)20/h4-6H2,1-3H3,(H2,13,20)(H,14,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide has a molecular weight of 298.37 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide is sourced from PubChem (CID 63270780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).