5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile

C12H18N4S — CID 80509565

IUPAC5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCSC)c(C#N)c1CC
InChIInChI=1S/C12H18N4S/c1-4-9-10(8-13)12(14-6-7-17-3)16-15-11(9)5-2/h4-7H2,1-3H3,(H,14,16)
InChIKeyIDOJNUNFSHAGCO-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.25
Rot. Bonds6

About 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile

5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile (PubChem CID 80509565) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
PubChem CID80509565
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
SMILESCCc1nnc(NCCSC)c(C#N)c1CC
InChIInChI=1S/C12H18N4S/c1-4-9-10(8-13)12(14-6-7-17-3)16-15-11(9)5-2/h4-7H2,1-3H3,(H,14,16)
InChIKeyIDOJNUNFSHAGCO-UHFFFAOYSA-N
XLogP2.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-3-(3-methylsulfanylbutylamino)pyridazine-4-carbonitrile
CID 115693754
5,6-diethyl-3-(2-ethylsulfinylethylamino)pyridazine-4-carbonitrile
CID 115693824
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
5,6-diethyl-3-(5-methylhexylamino)pyridazine-4-carbonitrile
CID 115325591
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea
CID 80527134
5,6-diethyl-3-(2-pyrrolidin-1-ylethylamino)pyridazine-4-carbonitrile
CID 80509789
3-(2-cyclohexylethylamino)-5,6-diethylpyridazine-4-carbonitrile
CID 80504469
5-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]pentanamide
CID 106236890
4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid
CID 80508019
5,6-diethyl-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbonitrile
CID 103757052
3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N,N-dimethylpropanamide
CID 80510567
tert-butyl N-[2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethyl]carbamate
CID 103756562

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile (CID 80509565) is 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile is CCc1nnc(NCCSC)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile?
The InChIKey is IDOJNUNFSHAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-4-9-10(8-13)12(14-6-7-17-3)16-15-11(9)5-2/h4-7H2,1-3H3,(H,14,16).
What are the key properties of 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile?
5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile is sourced from PubChem (CID 80509565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).