O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate

C16H17FN2OS — CID 87763222

IUPACO-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
SMILESCOC(=S)c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C
InChIInChI=1S/C16H17FN2OS/c1-9(2)14-13(16(21)20-4)15(19-10(3)18-14)11-5-7-12(17)8-6-11/h5-9H,1-4H3
InChIKeyDWIPYNZPJQSFGQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.04
Rot. Bonds3

About O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate

O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate (PubChem CID 87763222) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
PubChem CID87763222
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC NameO-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
SMILESCOC(=S)c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C
InChIInChI=1S/C16H17FN2OS/c1-9(2)14-13(16(21)20-4)15(19-10(3)18-14)11-5-7-12(17)8-6-11/h5-9H,1-4H3
InChIKeyDWIPYNZPJQSFGQ-UHFFFAOYSA-N
XLogP4.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
The IUPAC name of O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate (CID 87763222) is O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate.
What is the SMILES notation for O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
The canonical SMILES for O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate is COC(=S)c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C.
What is the InChIKey of O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
The InChIKey is DWIPYNZPJQSFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-9(2)14-13(16(21)20-4)15(19-10(3)18-14)11-5-7-12(17)8-6-11/h5-9H,1-4H3.
What are the key properties of O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate?
O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate has a molecular weight of 304.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate is sourced from PubChem (CID 87763222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).