2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile

C19H24N4O3S — CID 10340232

IUPAC2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile
SMILESCc1cccc(OCC(O)CNC(C)(C)COc2ccc(=S)[nH]n2)c1C#N
InChIInChI=1S/C19H24N4O3S/c1-13-5-4-6-16(15(13)9-20)25-11-14(24)10-21-19(2,3)12-26-17-7-8-18(27)23-22-17/h4-8,14,21,24H,10-12H2,1-3H3,(H,23,27)
InChIKeyFXFNXQZHASDERP-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.51
Rot. Bonds9

About 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile

2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile (PubChem CID 10340232) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile
PubChem CID10340232
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile
SMILESCc1cccc(OCC(O)CNC(C)(C)COc2ccc(=S)[nH]n2)c1C#N
InChIInChI=1S/C19H24N4O3S/c1-13-5-4-6-16(15(13)9-20)25-11-14(24)10-21-19(2,3)12-26-17-7-8-18(27)23-22-17/h4-8,14,21,24H,10-12H2,1-3H3,(H,23,27)
InChIKeyFXFNXQZHASDERP-UHFFFAOYSA-N
XLogP2.51
TPSA103.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
CID 10000057
3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
CID 10453448
2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile
CID 56980512
1-(3-chloro-2-methylphenoxy)-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54084381
(2S)-1-[(1-methoxy-2-methylpropan-2-yl)amino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 155021525
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 10093021
1-(2-chloro-3-methylphenoxy)-3-[[4-(6-chloropyridazin-3-yl)oxy-2-methylbutan-2-yl]amino]propan-2-ol
CID 10024779
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol
CID 54452826
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile (CID 10340232) is 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile is Cc1cccc(OCC(O)CNC(C)(C)COc2ccc(=S)[nH]n2)c1C#N.
What is the InChIKey of 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile?
The InChIKey is FXFNXQZHASDERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13-5-4-6-16(15(13)9-20)25-11-14(24)10-21-19(2,3)12-26-17-7-8-18(27)23-22-17/h4-8,14,21,24H,10-12H2,1-3H3,(H,23,27).
What are the key properties of 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile?
2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile has a molecular weight of 388.49 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile is sourced from PubChem (CID 10340232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).