2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol

C14H17N3S — CID 116971594

IUPAC2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol
SMILESCc1ccc(-c2ccc(NCCS)nn2)c(C)c1
InChIInChI=1S/C14H17N3S/c1-10-3-4-12(11(2)9-10)13-5-6-14(17-16-13)15-7-8-18/h3-6,9,18H,7-8H2,1-2H3,(H,15,17)
InChIKeyUDMJEOOLGFLGPE-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.10
Rot. Bonds4

About 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol

2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol (PubChem CID 116971594) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol
PubChem CID116971594
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol
SMILESCc1ccc(-c2ccc(NCCS)nn2)c(C)c1
InChIInChI=1S/C14H17N3S/c1-10-3-4-12(11(2)9-10)13-5-6-14(17-16-13)15-7-8-18/h3-6,9,18H,7-8H2,1-2H3,(H,15,17)
InChIKeyUDMJEOOLGFLGPE-UHFFFAOYSA-N
XLogP3.10
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[6-(2,4-dimethylphenyl)pyridazin-3-yl]ethane-1,2-diamine
CID 82191427
6-(2,4-dimethylphenyl)-N-ethylpyridazin-3-amine
CID 62204080
2-N-[6-(2,4-dimethylphenyl)pyridazin-3-yl]propane-1,2-diamine
CID 116970517
3-[[6-(2,5-dimethylphenyl)pyridazin-3-yl]amino]propanenitrile
CID 116971919
1-N-[6-(2-methylphenyl)pyridazin-3-yl]butane-1,3-diamine
CID 116970835
3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine
CID 43936970
2,4-dimethyl-N-[6-(3-methylbutylamino)pyridazin-3-yl]benzenesulfonamide
CID 113044587
N-methyl-N'-[6-(3-methylphenyl)pyridazin-3-yl]propane-1,3-diamine
CID 116970734
6-(2,4-dichlorophenyl)-N-propylpyridazin-3-amine
CID 55138294
(1R)-2-[[6-(2,4-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 143851560
6-(2,4-dimethylphenyl)-2,3-dimethylpyridine;ethane
CID 176948420
[6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide
CID 116973781

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol?
The IUPAC name of 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol (CID 116971594) is 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol?
The canonical SMILES for 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol is Cc1ccc(-c2ccc(NCCS)nn2)c(C)c1.
What is the InChIKey of 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol?
The InChIKey is UDMJEOOLGFLGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-3-4-12(11(2)9-10)13-5-6-14(17-16-13)15-7-8-18/h3-6,9,18H,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol?
2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol has a molecular weight of 259.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,4-dimethylphenyl)pyridazin-3-yl]amino]ethanethiol is sourced from PubChem (CID 116971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).