N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide

C11H16N4O3S — CID 105061818

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide
SMILESCOc1ccc(=O)n(CC(=O)N(C)CCC(N)=S)n1
InChIInChI=1S/C11H16N4O3S/c1-14(6-5-8(12)19)11(17)7-15-10(16)4-3-9(13-15)18-2/h3-4H,5-7H2,1-2H3,(H2,12,19)
InChIKeyMHNCJMJGFZFXRT-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.61
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide (PubChem CID 105061818) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide
PubChem CID105061818
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide
SMILESCOc1ccc(=O)n(CC(=O)N(C)CCC(N)=S)n1
InChIInChI=1S/C11H16N4O3S/c1-14(6-5-8(12)19)11(17)7-15-10(16)4-3-9(13-15)18-2/h3-4H,5-7H2,1-2H3,(H2,12,19)
InChIKeyMHNCJMJGFZFXRT-UHFFFAOYSA-N
XLogP-0.61
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(6-oxopyridazin-1-yl)acetamide
CID 62849427
3-(3-Methoxy-6-oxopyridazin-1-yl)propanethioamide
CID 105061798
5-(3-Methoxy-6-oxopyridazin-1-yl)pentanethioamide
CID 105061807
3-(3-Methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide
CID 105061808
2-(3-Methoxy-6-oxopyridazin-1-yl)ethanethioamide
CID 105061810
4-(3-Methoxy-6-oxopyridazin-1-yl)butanethioamide
CID 105061816
N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide
CID 105061820
2-[2-(1,4-Diazepan-1-yl)-2-oxoethyl]-6-methoxypyridazin-3-one
CID 105061825
2-[2-[2-(Diethylamino)ethylamino]ethyl]-6-methoxypyridazin-3-one
CID 105062152
2-[2-[3-(Dimethylamino)propylamino]ethyl]-6-methoxypyridazin-3-one
CID 105062172
2-[2-[2-(Dimethylamino)ethylamino]ethyl]-6-methoxypyridazin-3-one
CID 113675826

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide (CID 105061818) is N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide is COc1ccc(=O)n(CC(=O)N(C)CCC(N)=S)n1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide?
The InChIKey is MHNCJMJGFZFXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-14(6-5-8(12)19)11(17)7-15-10(16)4-3-9(13-15)18-2/h3-4H,5-7H2,1-2H3,(H2,12,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide has a molecular weight of 284.34 g/mol, XLogP of -0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-(3-methoxy-6-oxopyridazin-1-yl)-N-methylacetamide is sourced from PubChem (CID 105061818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).