2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol

C21H22N4O2S — CID 136817653

IUPAC2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N\Nc2ccnc(SCc3ccccc3)n2)c(O)c1
InChIInChI=1S/C21H22N4O2S/c1-2-12-27-18-9-8-17(19(26)13-18)14-23-25-20-10-11-22-21(24-20)28-15-16-6-4-3-5-7-16/h3-11,13-14,26H,2,12,15H2,1H3,(H,22,24,25)/b23-14-
InChIKeyNLDKERHCMXUNOR-UCQKPKSFSA-N
MW394.50 g/mol
LogP4.71
Rot. Bonds9

About 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol

2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol (PubChem CID 136817653) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
PubChem CID136817653
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N\Nc2ccnc(SCc3ccccc3)n2)c(O)c1
InChIInChI=1S/C21H22N4O2S/c1-2-12-27-18-9-8-17(19(26)13-18)14-23-25-20-10-11-22-21(24-20)28-15-16-6-4-3-5-7-16/h3-11,13-14,26H,2,12,15H2,1H3,(H,22,24,25)/b23-14-
InChIKeyNLDKERHCMXUNOR-UCQKPKSFSA-N
XLogP4.71
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136831568
2-[[(6-chloro-2-methylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 3099282
2-[(E)-[(3-chloropyrazin-2-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135504514
2-[[(6-methoxypyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 3099332
2-[[(1R)-1-phenylethyl]iminomethyl]-5-propoxyphenol
CID 135682513
2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol
CID 135495747
2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135536503
2-[(E)-[(4,6-diphenylpyrimidin-2-yl)hydrazinylidene]methyl]-5-ethoxyphenol
CID 135822458
2-[(Z)-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 136714352
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591232
2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135571924
1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4573114

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol?
The IUPAC name of 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol (CID 136817653) is 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol.
What is the SMILES notation for 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol?
The canonical SMILES for 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol is CCCOc1ccc(/C=N\Nc2ccnc(SCc3ccccc3)n2)c(O)c1.
What is the InChIKey of 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol?
The InChIKey is NLDKERHCMXUNOR-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-2-12-27-18-9-8-17(19(26)13-18)14-23-25-20-10-11-22-21(24-20)28-15-16-6-4-3-5-7-16/h3-11,13-14,26H,2,12,15H2,1H3,(H,22,24,25)/b23-14-.
What are the key properties of 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol?
2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol has a molecular weight of 394.50 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol is sourced from PubChem (CID 136817653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).