2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid

C19H16N2O4S — CID 19901305

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
SMILESCOc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)S)n1
InChIInChI=1S/C19H16N2O4S/c1-23-15-11-16(24-2)21-19(20-15)25-14-10-6-9-13(17(14)18(22)26)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,22,26)
InChIKeyBFFRRIQZQIISDK-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.02
Rot. Bonds6

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

2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid (PubChem CID 19901305) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
PubChem CID19901305
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
SMILESCOc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)S)n1
InChIInChI=1S/C19H16N2O4S/c1-23-15-11-16(24-2)21-19(20-15)25-14-10-6-9-13(17(14)18(22)26)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,22,26)
InChIKeyBFFRRIQZQIISDK-UHFFFAOYSA-N
XLogP4.02
TPSA70.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid (CID 19901305) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid is COc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)S)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid?
The InChIKey is BFFRRIQZQIISDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-23-15-11-16(24-2)21-19(20-15)25-14-10-6-9-13(17(14)18(22)26)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,22,26).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid?
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid has a molecular weight of 368.41 g/mol, XLogP of 4.02, 6 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)oxy-6-phenylbenzenecarbothioic S-acid is sourced from PubChem (CID 19901305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).