S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate

C19H15FN2O2S — CID 4089108

IUPACS-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate
SMILESCOc1ccc(-c2cc(C)nc(SC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15FN2O2S/c1-12-11-17(13-5-9-16(24-2)10-6-13)22-19(21-12)25-18(23)14-3-7-15(20)8-4-14/h3-11H,1-2H3
InChIKeyWCHVTRHPEKPEBW-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.53
Rot. Bonds4

About S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate

S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate (PubChem CID 4089108) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate
PubChem CID4089108
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC NameS-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate
SMILESCOc1ccc(-c2cc(C)nc(SC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H15FN2O2S/c1-12-11-17(13-5-9-16(24-2)10-6-13)22-19(21-12)25-18(23)14-3-7-15(20)8-4-14/h3-11H,1-2H3
InChIKeyWCHVTRHPEKPEBW-UHFFFAOYSA-N
XLogP4.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate?
The IUPAC name of S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate (CID 4089108) is S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate?
The canonical SMILES for S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate is COc1ccc(-c2cc(C)nc(SC(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate?
The InChIKey is WCHVTRHPEKPEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-12-11-17(13-5-9-16(24-2)10-6-13)22-19(21-12)25-18(23)14-3-7-15(20)8-4-14/h3-11H,1-2H3.
What are the key properties of S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate?
S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate has a molecular weight of 354.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 4089108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).