2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid

C13H12N2O4S — CID 88600635

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)S)n1
InChIInChI=1S/C13H12N2O4S/c1-17-10-7-11(18-2)15-13(14-10)19-9-6-4-3-5-8(9)12(16)20/h3-7H,1-2H3,(H,16,20)
InChIKeyARKVVLFNOCOBHZ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.36
Rot. Bonds5

About 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid

2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid (PubChem CID 88600635) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
PubChem CID88600635
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)S)n1
InChIInChI=1S/C13H12N2O4S/c1-17-10-7-11(18-2)15-13(14-10)19-9-6-4-3-5-8(9)12(16)20/h3-7H,1-2H3,(H,16,20)
InChIKeyARKVVLFNOCOBHZ-UHFFFAOYSA-N
XLogP2.36
TPSA70.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
CID 19901305
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 20788759
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 3475258
N-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 20850303
methyl 2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-2-oxoethoxy]propanoate
CID 18953276
N'-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzohydrazide
CID 4152975
methyl (2S)-1-[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]azetidine-2-carboxylate
CID 20788766
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole
CID 54140847

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid (CID 88600635) is 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid is COc1cc(OC)nc(Oc2ccccc2C(=O)S)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid?
The InChIKey is ARKVVLFNOCOBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-17-10-7-11(18-2)15-13(14-10)19-9-6-4-3-5-8(9)12(16)20/h3-7H,1-2H3,(H,16,20).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid?
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid has a molecular weight of 292.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid is sourced from PubChem (CID 88600635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).