1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

C19H22N2O4S — CID 142298969

IUPAC1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
SMILESCOc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(C)cc2)c1O
InChIInChI=1S/C19H22N2O4S/c1-12-4-6-14(7-5-12)10-13(2)25-16(22)11-21-19(26)17-18(23)15(24-3)8-9-20-17/h4-9,13,23H,10-11H2,1-3H3,(H,21,26)
InChIKeyNJVKKECMYQKTJM-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.54
Rot. Bonds7

About 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (PubChem CID 142298969) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.

Molecular Properties

Compound Name1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
PubChem CID142298969
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
SMILESCOc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(C)cc2)c1O
InChIInChI=1S/C19H22N2O4S/c1-12-4-6-14(7-5-12)10-13(2)25-16(22)11-21-19(26)17-18(23)15(24-3)8-9-20-17/h4-9,13,23H,10-11H2,1-3H3,(H,21,26)
InChIKeyNJVKKECMYQKTJM-UHFFFAOYSA-N
XLogP2.54
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298942
4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298987
2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
CID 142299007
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298998
[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
CID 145115262
[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298933
1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115244
4-fluorophenol;3-hydroxy-4-methoxypyridine-2-carboxamide;1-(4-methylphenyl)propan-2-yl propanoate
CID 145115616
hexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 146481386
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
CID 145115321
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
benzene;1-(4-fluorophenyl)propan-2-yl propanoate;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145114321

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The IUPAC name of 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (CID 142298969) is 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.
What is the SMILES notation for 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The canonical SMILES for 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is COc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(C)cc2)c1O.
What is the InChIKey of 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The InChIKey is NJVKKECMYQKTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12-4-6-14(7-5-12)10-13(2)25-16(22)11-21-19(26)17-18(23)15(24-3)8-9-20-17/h4-9,13,23H,10-11H2,1-3H3,(H,21,26).
What are the key properties of 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate has a molecular weight of 374.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is sourced from PubChem (CID 142298969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).