3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide

C13H14N4S — CID 80515710

IUPAC3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnnc1SCc1ccccc1C
InChIInChI=1S/C13H14N4S/c1-9-4-2-3-5-10(9)8-18-13-11(12(14)15)6-7-16-17-13/h2-7H,8H2,1H3,(H3,14,15)
InChIKeyMXNMCVFJLFJMCA-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.36
Rot. Bonds4

About 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide

3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide (PubChem CID 80515710) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide
PubChem CID80515710
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnnc1SCc1ccccc1C
InChIInChI=1S/C13H14N4S/c1-9-4-2-3-5-10(9)8-18-13-11(12(14)15)6-7-16-17-13/h2-7H,8H2,1H3,(H3,14,15)
InChIKeyMXNMCVFJLFJMCA-UHFFFAOYSA-N
XLogP2.36
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
5-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboximidamide
CID 113321392
6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide
CID 107551838
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 62253648
3-(4-chlorophenyl)sulfanylpyridazine-4-carboximidamide
CID 80515661
2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118487
3-(3-chlorophenyl)sulfanylpyridazine-4-carboximidamide
CID 80515673
3-(1-methyltetrazol-5-yl)sulfanylpyridazine-4-carboximidamide
CID 80515873
2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzenecarboximidamide
CID 63238309
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine
CID 107061189
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 62873912

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide (CID 80515710) is 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide is [H]/N=C(\N)c1ccnnc1SCc1ccccc1C.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide?
The InChIKey is MXNMCVFJLFJMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-9-4-2-3-5-10(9)8-18-13-11(12(14)15)6-7-16-17-13/h2-7H,8H2,1H3,(H3,14,15).
What are the key properties of 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide?
3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide has a molecular weight of 258.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanyl]pyridazine-4-carboximidamide is sourced from PubChem (CID 80515710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).