(3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine

C11H19N3S — CID 61096228

IUPAC(3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine
SMILESCCCCSc1nnc(C)c(C)c1CN
InChIInChI=1S/C11H19N3S/c1-4-5-6-15-11-10(7-12)8(2)9(3)13-14-11/h4-7,12H2,1-3H3
InChIKeyOTJGEAQNMYAVBB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.44
Rot. Bonds5

About (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine

(3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine (PubChem CID 61096228) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine.

Molecular Properties

Compound Name(3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine
PubChem CID61096228
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name(3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine
SMILESCCCCSc1nnc(C)c(C)c1CN
InChIInChI=1S/C11H19N3S/c1-4-5-6-15-11-10(7-12)8(2)9(3)13-14-11/h4-7,12H2,1-3H3
InChIKeyOTJGEAQNMYAVBB-UHFFFAOYSA-N
XLogP2.44
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine?
The IUPAC name of (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine (CID 61096228) is (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine.
What is the SMILES notation for (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine?
The canonical SMILES for (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine is CCCCSc1nnc(C)c(C)c1CN.
What is the InChIKey of (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine?
The InChIKey is OTJGEAQNMYAVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-4-5-6-15-11-10(7-12)8(2)9(3)13-14-11/h4-7,12H2,1-3H3.
What are the key properties of (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine?
(3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine has a molecular weight of 225.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanyl-5,6-dimethylpyridazin-4-yl)methanamine is sourced from PubChem (CID 61096228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).