3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide

C11H18N4S — CID 62482619

IUPAC3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1cccnn1
InChIInChI=1S/C11H18N4S/c1-9(2)8-15(7-5-10(12)16)11-4-3-6-13-14-11/h3-4,6,9H,5,7-8H2,1-2H3,(H2,12,16)
InChIKeyGWYXTMSXQHFXJM-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.62
Rot. Bonds6

About 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide

3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide (PubChem CID 62482619) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide
PubChem CID62482619
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1cccnn1
InChIInChI=1S/C11H18N4S/c1-9(2)8-15(7-5-10(12)16)11-4-3-6-13-14-11/h3-4,6,9H,5,7-8H2,1-2H3,(H2,12,16)
InChIKeyGWYXTMSXQHFXJM-UHFFFAOYSA-N
XLogP1.62
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide (CID 62482619) is 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide is CC(C)CN(CCC(N)=S)c1cccnn1.
What is the InChIKey of 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide?
The InChIKey is GWYXTMSXQHFXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-9(2)8-15(7-5-10(12)16)11-4-3-6-13-14-11/h3-4,6,9H,5,7-8H2,1-2H3,(H2,12,16).
What are the key properties of 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide?
3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide has a molecular weight of 238.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide is sourced from PubChem (CID 62482619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).