5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C13H14N4O2S — CID 137273054

IUPAC5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(N/N=C\c2c(O)[nH]c(=S)[nH]c2=O)cc1C
InChIInChI=1S/C13H14N4O2S/c1-7-3-4-9(5-8(7)2)17-14-6-10-11(18)15-13(20)16-12(10)19/h3-6,17H,1-2H3,(H3,15,16,18,19,20)/b14-6-
InChIKeyVUEBMZJYDWLEML-NSIKDUERSA-N
MW290.35 g/mol
LogP2.20
Rot. Bonds3

About 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 137273054) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID137273054
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(N/N=C\c2c(O)[nH]c(=S)[nH]c2=O)cc1C
InChIInChI=1S/C13H14N4O2S/c1-7-3-4-9(5-8(7)2)17-14-6-10-11(18)15-13(20)16-12(10)19/h3-6,17H,1-2H3,(H3,15,16,18,19,20)/b14-6-
InChIKeyVUEBMZJYDWLEML-NSIKDUERSA-N
XLogP2.20
TPSA93.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.20
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

6-hydroxy-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135543185
1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276
1-(2-chlorophenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137073853
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287
6-hydroxy-5-[(Z)-(phenylhydrazinylidene)methyl]-1H-pyrimidine-2,4-dione
CID 135455301
1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137070604
5-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135455393
N-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzamide
CID 4516401
5-(benzyliminomethyl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 1380836
6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135777540
2,4-dibromo-6-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]phenol
CID 136704721
6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
CID 872788

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 137273054) is 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccc(N/N=C\c2c(O)[nH]c(=S)[nH]c2=O)cc1C.
What is the InChIKey of 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VUEBMZJYDWLEML-NSIKDUERSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-7-3-4-9(5-8(7)2)17-14-6-10-11(18)15-13(20)16-12(10)19/h3-6,17H,1-2H3,(H3,15,16,18,19,20)/b14-6-.
What are the key properties of 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 290.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 137273054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).