2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane

C22H30N2O5S — CID 142299007

IUPAC2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
SMILESCCC.COc1ccnc(C(=S)NCC(=O)OCC(C)Oc2ccc(C)cc2)c1O
InChIInChI=1S/C19H22N2O5S.C3H8/c1-12-4-6-14(7-5-12)26-13(2)11-25-16(22)10-21-19(27)17-18(23)15(24-3)8-9-20-17;1-3-2/h4-9,13,23H,10-11H2,1-3H3,(H,21,27);3H2,1-2H3
InChIKeyBMRWXJKYDJDEIP-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.80
Rot. Bonds8

About 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane

2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane (PubChem CID 142299007) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane.

Molecular Properties

Compound Name2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
PubChem CID142299007
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
SMILESCCC.COc1ccnc(C(=S)NCC(=O)OCC(C)Oc2ccc(C)cc2)c1O
InChIInChI=1S/C19H22N2O5S.C3H8/c1-12-4-6-14(7-5-12)26-13(2)11-25-16(22)10-21-19(27)17-18(23)15(24-3)8-9-20-17;1-3-2/h4-9,13,23H,10-11H2,1-3H3,(H,21,27);3H2,1-2H3
InChIKeyBMRWXJKYDJDEIP-UHFFFAOYSA-N
XLogP3.80
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298933
1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298969
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;2-(4-methylphenoxy)propyl propanoate;propane
CID 145115516
[(4S)-2-methyl-4-(4-methylphenoxy)pentan-3-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 137295951
4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298987
1-(4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298942
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
CID 145115321
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158940143
[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
CID 159935266
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298998
[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145115246

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane?
The IUPAC name of 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane (CID 142299007) is 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane.
What is the SMILES notation for 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane?
The canonical SMILES for 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane is CCC.COc1ccnc(C(=S)NCC(=O)OCC(C)Oc2ccc(C)cc2)c1O.
What is the InChIKey of 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane?
The InChIKey is BMRWXJKYDJDEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S.C3H8/c1-12-4-6-14(7-5-12)26-13(2)11-25-16(22)10-21-19(27)17-18(23)15(24-3)8-9-20-17;1-3-2/h4-9,13,23H,10-11H2,1-3H3,(H,21,27);3H2,1-2H3.
What are the key properties of 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane?
2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane has a molecular weight of 434.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane is sourced from PubChem (CID 142299007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).