4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid

C10H13N3O3S — CID 104669331

IUPAC4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-17-5-3-8(10(15)16)13-9(14)7-2-4-11-12-6-7/h2,4,6,8H,3,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyPXLVGNOCUGGJQW-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.41
Rot. Bonds6

About 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid

4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid (PubChem CID 104669331) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid
PubChem CID104669331
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C10H13N3O3S/c1-17-5-3-8(10(15)16)13-9(14)7-2-4-11-12-6-7/h2,4,6,8H,3,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyPXLVGNOCUGGJQW-UHFFFAOYSA-N
XLogP0.41
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid (CID 104669331) is 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid is CSCCC(NC(=O)c1ccnnc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid?
The InChIKey is PXLVGNOCUGGJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-17-5-3-8(10(15)16)13-9(14)7-2-4-11-12-6-7/h2,4,6,8H,3,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid?
4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid has a molecular weight of 255.30 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(pyridazine-4-carbonylamino)butanoic acid is sourced from PubChem (CID 104669331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).