6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C12H12N4O2S — CID 135543185

IUPAC6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(N/N=C/c2c(O)[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C12H12N4O2S/c1-7-3-2-4-8(5-7)16-13-6-9-10(17)14-12(19)15-11(9)18/h2-6,16H,1H3,(H3,14,15,17,18,19)/b13-6+
InChIKeyXYDUVJTZPKNSFY-AWNIVKPZSA-N
MW276.32 g/mol
LogP1.89
Rot. Bonds3

About 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135543185) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135543185
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(N/N=C/c2c(O)[nH]c(=S)[nH]c2=O)c1
InChIInChI=1S/C12H12N4O2S/c1-7-3-2-4-8(5-7)16-13-6-9-10(17)14-12(19)15-11(9)18/h2-6,16H,1H3,(H3,14,15,17,18,19)/b13-6+
InChIKeyXYDUVJTZPKNSFY-AWNIVKPZSA-N
XLogP1.89
TPSA93.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 137273054
6-hydroxy-5-[(Z)-(phenylhydrazinylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135455301
5-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135455393
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
6-hydroxy-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3113249
6-hydroxy-1,4-dimethyl-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 135544692
5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 1380836
6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
CID 872788
ethane;N-[(Z)-ethylideneamino]-3-methylaniline
CID 142906604
6-hydroxy-1-(3-methylphenyl)-5-[[(2-methylphenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
CID 136704981
1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276
5-methyl-2-(3-methylphenyl)-4-[[(4-methylphenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 137070239

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 135543185) is 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cccc(N/N=C/c2c(O)[nH]c(=S)[nH]c2=O)c1.
What is the InChIKey of 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XYDUVJTZPKNSFY-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-7-3-2-4-8(5-7)16-13-6-9-10(17)14-12(19)15-11(9)18/h2-6,16H,1H3,(H3,14,15,17,18,19)/b13-6+.
What are the key properties of 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 276.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135543185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).