3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide

C12H20N4OS — CID 61426032

IUPAC3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCCCN(CCO)c1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C12H20N4OS/c1-4-5-16(6-7-17)12-10(11(13)18)8(2)9(3)14-15-12/h17H,4-7H2,1-3H3,(H2,13,18)
InChIKeyZBPZECJNLNCELJ-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.94
Rot. Bonds6

About 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide

3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61426032) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61426032
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCCCN(CCO)c1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C12H20N4OS/c1-4-5-16(6-7-17)12-10(11(13)18)8(2)9(3)14-15-12/h17H,4-7H2,1-3H3,(H2,13,18)
InChIKeyZBPZECJNLNCELJ-UHFFFAOYSA-N
XLogP0.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61098045
3-[bis(2-hydroxyethyl)amino]-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924679
3-[bis(2-methylpropyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61378299
3-[ethyl(propyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 55108036
3-[ethyl(propyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
CID 61089736
5,6-dimethyl-3-[methyl(2-methylbutan-2-yl)amino]pyridazine-4-carbothioamide
CID 63958918
5,6-dimethyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridazine-4-carbothioamide
CID 112659783
3-[cyclopropyl(cyclopropylmethyl)amino]-5,6-dimethylpyridazine-4-carbothioamide
CID 64521356
3-[2-(diethylamino)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61097438
5,6-diethyl-3-[ethyl(propyl)amino]pyridazine-4-carbothioamide
CID 80512225
5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756528
methyl 3-[(4-carbamothioyl-5,6-dimethylpyridazin-3-yl)-methylamino]propanoate
CID 55001699

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide (CID 61426032) is 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide is CCCN(CCO)c1nnc(C)c(C)c1C(N)=S.
What is the InChIKey of 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is ZBPZECJNLNCELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-4-5-16(6-7-17)12-10(11(13)18)8(2)9(3)14-15-12/h17H,4-7H2,1-3H3,(H2,13,18).
What are the key properties of 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 268.39 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(propyl)amino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61426032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).