3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione

C18H24ClN3O3S — CID 10453448

IUPAC3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
SMILESCc1ccc(Cl)c(OCC(O)CNC(C)(C)COc2ccc(=S)[nH]n2)c1
InChIInChI=1S/C18H24ClN3O3S/c1-12-4-5-14(19)15(8-12)24-10-13(23)9-20-18(2,3)11-25-16-6-7-17(26)22-21-16/h4-8,13,20,23H,9-11H2,1-3H3,(H,22,26)
InChIKeyLVOAWNFIPFSNFW-UHFFFAOYSA-N
MW397.93 g/mol
LogP3.29
Rot. Bonds9

About 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione

3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione (PubChem CID 10453448) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
PubChem CID10453448
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
SMILESCc1ccc(Cl)c(OCC(O)CNC(C)(C)COc2ccc(=S)[nH]n2)c1
InChIInChI=1S/C18H24ClN3O3S/c1-12-4-5-14(19)15(8-12)24-10-13(23)9-20-18(2,3)11-25-16-6-7-17(26)22-21-16/h4-8,13,20,23H,9-11H2,1-3H3,(H,22,26)
InChIKeyLVOAWNFIPFSNFW-UHFFFAOYSA-N
XLogP3.29
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 53.29
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-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione
CID 10000057
2-[2-hydroxy-3-[[2-methyl-1-[(6-sulfanylidene-1H-pyridazin-3-yl)oxy]propan-2-yl]amino]propoxy]-6-methylbenzonitrile
CID 10340232
1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2,5-dichlorophenoxy)propan-2-ol
CID 10047785
1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 70448151
1-(2,5-dimethylphenoxy)-3-[[2-methyl-1-[6-(propan-2-yldiazenyl)pyridazin-3-yl]oxypropan-2-yl]amino]propan-2-ol
CID 54452826
1-(3-chloro-2-methylphenoxy)-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54084381
1-(2-chloro-4-methoxyphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288281
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54292465
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 70447903

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
The IUPAC name of 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione (CID 10453448) is 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione.
What is the SMILES notation for 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
The canonical SMILES for 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione is Cc1ccc(Cl)c(OCC(O)CNC(C)(C)COc2ccc(=S)[nH]n2)c1.
What is the InChIKey of 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
The InChIKey is LVOAWNFIPFSNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-12-4-5-14(19)15(8-12)24-10-13(23)9-20-18(2,3)11-25-16-6-7-17(26)22-21-16/h4-8,13,20,23H,9-11H2,1-3H3,(H,22,26).
What are the key properties of 3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione?
3-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione has a molecular weight of 397.93 g/mol, XLogP of 3.29, 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-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropoxy]-1H-pyridazine-6-thione is sourced from PubChem (CID 10453448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).