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

C12H18N4O3S — CID 105061820

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide
SMILESCOc1ccc(=O)n(CCC(=O)N(C)CCC(N)=S)n1
InChIInChI=1S/C12H18N4O3S/c1-15(7-5-9(13)20)11(17)6-8-16-12(18)4-3-10(14-16)19-2/h3-4H,5-8H2,1-2H3,(H2,13,20)
InChIKeyCVXOKXFRCIBFPI-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.22
Rot. Bonds7

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

N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide (PubChem CID 105061820) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide
PubChem CID105061820
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide
SMILESCOc1ccc(=O)n(CCC(=O)N(C)CCC(N)=S)n1
InChIInChI=1S/C12H18N4O3S/c1-15(7-5-9(13)20)11(17)6-8-16-12(18)4-3-10(14-16)19-2/h3-4H,5-8H2,1-2H3,(H2,13,20)
InChIKeyCVXOKXFRCIBFPI-UHFFFAOYSA-N
XLogP-0.22
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide (CID 105061820) is N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide is COc1ccc(=O)n(CCC(=O)N(C)CCC(N)=S)n1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide?
The InChIKey is CVXOKXFRCIBFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-15(7-5-9(13)20)11(17)6-8-16-12(18)4-3-10(14-16)19-2/h3-4H,5-8H2,1-2H3,(H2,13,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide has a molecular weight of 298.37 g/mol, XLogP of -0.22, 7 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)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 105061820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).