3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione

C17H22ClN3O3S — CID 10000057

IUPAC3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
SMILESCC(C)(COc1ccc(=S)[nH]n1)NCC(O)COc1ccccc1Cl
InChIInChI=1S/C17H22ClN3O3S/c1-17(2,11-24-15-7-8-16(25)21-20-15)19-9-12(22)10-23-14-6-4-3-5-13(14)18/h3-8,12,19,22H,9-11H2,1-2H3,(H,21,25)
InChIKeyXZMAWJVGCFDIAY-UHFFFAOYSA-N
MW383.90 g/mol
LogP2.98
Rot. Bonds9

About 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione

3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione (PubChem CID 10000057) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
PubChem CID10000057
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
SMILESCC(C)(COc1ccc(=S)[nH]n1)NCC(O)COc1ccccc1Cl
InChIInChI=1S/C17H22ClN3O3S/c1-17(2,11-24-15-7-8-16(25)21-20-15)19-9-12(22)10-23-14-6-4-3-5-13(14)18/h3-8,12,19,22H,9-11H2,1-2H3,(H,21,25)
InChIKeyXZMAWJVGCFDIAY-UHFFFAOYSA-N
XLogP2.98
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
CID 10453448
2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile
CID 10340232
1-(3-chloro-2-methylphenoxy)-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54084381
1-(2-chlorophenoxy)-3-[[1-[(6-hydrazinylpyridazin-3-yl)amino]-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288296
1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2,5-dichlorophenoxy)propan-2-ol
CID 10047785
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517973
1-(2-chloro-4-methoxyphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288281
1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54292465
1-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2-propylphenoxy)propan-2-ol
CID 10023248
(2R)-1-(2-chlorophenoxy)-3-[(5-chloro-2-pyridinyl)amino]propan-2-ol
CID 51699355
N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
CID 15016333

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
The IUPAC name of 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione (CID 10000057) is 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione.
What is the SMILES notation for 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
The canonical SMILES for 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione is CC(C)(COc1ccc(=S)[nH]n1)NCC(O)COc1ccccc1Cl.
What is the InChIKey of 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
The InChIKey is XZMAWJVGCFDIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3S/c1-17(2,11-24-15-7-8-16(25)21-20-15)19-9-12(22)10-23-14-6-4-3-5-13(14)18/h3-8,12,19,22H,9-11H2,1-2H3,(H,21,25).
What are the key properties of 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione has a molecular weight of 383.90 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione is sourced from PubChem (CID 10000057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).