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

C13H23N3S — CID 80514524

IUPAC(3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine
SMILESCCCCSc1nnc(CC)c(CC)c1CN
InChIInChI=1S/C13H23N3S/c1-4-7-8-17-13-11(9-14)10(5-2)12(6-3)15-16-13/h4-9,14H2,1-3H3
InChIKeyYLHBBZCLOJHPED-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.95
Rot. Bonds7

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

(3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine (PubChem CID 80514524) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine.

Molecular Properties

Compound Name(3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine
PubChem CID80514524
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name(3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine
SMILESCCCCSc1nnc(CC)c(CC)c1CN
InChIInChI=1S/C13H23N3S/c1-4-7-8-17-13-11(9-14)10(5-2)12(6-3)15-16-13/h4-9,14H2,1-3H3
InChIKeyYLHBBZCLOJHPED-UHFFFAOYSA-N
XLogP2.95
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.95
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-diethylpyridazin-4-yl)methanamine?
The IUPAC name of (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine (CID 80514524) is (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine.
What is the SMILES notation for (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine?
The canonical SMILES for (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine is CCCCSc1nnc(CC)c(CC)c1CN.
What is the InChIKey of (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine?
The InChIKey is YLHBBZCLOJHPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-7-8-17-13-11(9-14)10(5-2)12(6-3)15-16-13/h4-9,14H2,1-3H3.
What are the key properties of (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine?
(3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine has a molecular weight of 253.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanyl-5,6-diethylpyridazin-4-yl)methanamine is sourced from PubChem (CID 80514524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).