[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine

C14H17N3S — CID 80514558

IUPAC[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
SMILESCc1cc(C)cc(CSc2nnccc2CN)c1
InChIInChI=1S/C14H17N3S/c1-10-5-11(2)7-12(6-10)9-18-14-13(8-15)3-4-16-17-14/h3-7H,8-9,15H2,1-2H3
InChIKeyDUPBXCGXZQIYGQ-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.84
Rot. Bonds4

About [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine

[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine (PubChem CID 80514558) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine.

Molecular Properties

Compound Name[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
PubChem CID80514558
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine
SMILESCc1cc(C)cc(CSc2nnccc2CN)c1
InChIInChI=1S/C14H17N3S/c1-10-5-11(2)7-12(6-10)9-18-14-13(8-15)3-4-16-17-14/h3-7H,8-9,15H2,1-2H3
InChIKeyDUPBXCGXZQIYGQ-UHFFFAOYSA-N
XLogP2.84
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
The IUPAC name of [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine (CID 80514558) is [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine.
What is the SMILES notation for [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
The canonical SMILES for [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine is Cc1cc(C)cc(CSc2nnccc2CN)c1.
What is the InChIKey of [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
The InChIKey is DUPBXCGXZQIYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-5-11(2)7-12(6-10)9-18-14-13(8-15)3-4-16-17-14/h3-7H,8-9,15H2,1-2H3.
What are the key properties of [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine?
[3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine has a molecular weight of 259.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylphenyl)methylsulfanyl]pyridazin-4-yl]methanamine is sourced from PubChem (CID 80514558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).