5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

C12H19N3OS — CID 103074103

IUPAC5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N(C)CCC)cc1=O
InChIInChI=1S/C12H19N3OS/c1-4-5-14(3)11-6-12(16)15(13-7-11)8-10(2)9-17/h6-7,17H,2,4-5,8-9H2,1,3H3
InChIKeyLAIDASYWNMWGMR-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.58
Rot. Bonds6

About 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074103) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074103
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N(C)CCC)cc1=O
InChIInChI=1S/C12H19N3OS/c1-4-5-14(3)11-6-12(16)15(13-7-11)8-10(2)9-17/h6-7,17H,2,4-5,8-9H2,1,3H3
InChIKeyLAIDASYWNMWGMR-UHFFFAOYSA-N
XLogP1.58
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074103) is 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N(C)CCC)cc1=O.
What is the InChIKey of 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is LAIDASYWNMWGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-5-14(3)11-6-12(16)15(13-7-11)8-10(2)9-17/h6-7,17H,2,4-5,8-9H2,1,3H3.
What are the key properties of 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 253.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).