5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide

C13H22N4OS — CID 80515382

IUPAC5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(SC(C)CCO)nnc(CC)c1CC
InChIInChI=1S/C13H22N4OS/c1-4-9-10(5-2)16-17-13(11(9)12(14)15)19-8(3)6-7-18/h8,18H,4-7H2,1-3H3,(H3,14,15)
InChIKeyQRSYGKCDMYOVQE-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.75
Rot. Bonds7

About 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide

5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide (PubChem CID 80515382) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide.

Molecular Properties

Compound Name5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide
PubChem CID80515382
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(SC(C)CCO)nnc(CC)c1CC
InChIInChI=1S/C13H22N4OS/c1-4-9-10(5-2)16-17-13(11(9)12(14)15)19-8(3)6-7-18/h8,18H,4-7H2,1-3H3,(H3,14,15)
InChIKeyQRSYGKCDMYOVQE-UHFFFAOYSA-N
XLogP1.75
TPSA95.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide
CID 80515568
5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid
CID 80518180
5,6-diethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboximidamide
CID 80515805
5,6-diethyl-3-(2-methylpropoxy)pyridazine-4-carboximidamide
CID 80514321
5,6-diethyl-3-[ethyl(propan-2-yl)amino]pyridazine-4-carboximidamide
CID 80513182
3-[butan-2-yl(ethyl)amino]-5,6-diethylpyridazine-4-carboximidamide
CID 80513030
5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
CID 80515847
3-(dipropylamino)-5,6-diethylpyridazine-4-carboximidamide
CID 80513125
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
CID 81052236
5,6-diethyl-3-[methyl(propyl)amino]pyridazine-4-carboximidamide
CID 80512941
5,6-diethyl-3-[methyl(4-methylpentan-2-yl)amino]pyridazine-4-carboximidamide
CID 80512560
3-(3,3-dimethylbutoxy)-5,6-diethylpyridazine-4-carboximidamide
CID 80514062

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
The IUPAC name of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide (CID 80515382) is 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide.
What is the SMILES notation for 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
The canonical SMILES for 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide is [H]/N=C(\N)c1c(SC(C)CCO)nnc(CC)c1CC.
What is the InChIKey of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
The InChIKey is QRSYGKCDMYOVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-4-9-10(5-2)16-17-13(11(9)12(14)15)19-8(3)6-7-18/h8,18H,4-7H2,1-3H3,(H3,14,15).
What are the key properties of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide?
5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide has a molecular weight of 282.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide is sourced from PubChem (CID 80515382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).