4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol

C18H16N4O2S — CID 136831568

IUPAC4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N\Nc2ccnc(SCc3ccccc3)n2)c(O)c1
InChIInChI=1S/C18H16N4O2S/c23-15-7-6-14(16(24)10-15)11-20-22-17-8-9-19-18(21-17)25-12-13-4-2-1-3-5-13/h1-11,23-24H,12H2,(H,19,21,22)/b20-11-
InChIKeyXXBAPXJSTOIQPV-JAIQZWGSSA-N
MW352.42 g/mol
LogP3.63
Rot. Bonds6

About 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol

4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 136831568) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID136831568
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N\Nc2ccnc(SCc3ccccc3)n2)c(O)c1
InChIInChI=1S/C18H16N4O2S/c23-15-7-6-14(16(24)10-15)11-20-22-17-8-9-19-18(21-17)25-12-13-4-2-1-3-5-13/h1-11,23-24H,12H2,(H,19,21,22)/b20-11-
InChIKeyXXBAPXJSTOIQPV-JAIQZWGSSA-N
XLogP3.63
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 136817653
4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 137185504
4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136919744
(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine
CID 135910618
4-[(Z)-[(3-chloropyrazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136831564
4-[[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 2847290
N-[(E)-(2-amino-3-pyridinyl)methylideneamino]-2-benzylsulfanyl-5-iodopyrimidin-4-amine
CID 46209502
4-[[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 3634846
4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 3134920
6-benzyl-3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135520951
2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine
CID 3099412
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 136831568) is 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N\Nc2ccnc(SCc3ccccc3)n2)c(O)c1.
What is the InChIKey of 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is XXBAPXJSTOIQPV-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-15-7-6-14(16(24)10-15)11-20-22-17-8-9-19-18(21-17)25-12-13-4-2-1-3-5-13/h1-11,23-24H,12H2,(H,19,21,22)/b20-11-.
What are the key properties of 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 352.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 136831568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).