6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione

C15H17FN2OS — CID 106518318

IUPAC6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOc1ccc(F)cc1-c1[nH]c(C(C)C)nc(=S)c1C
InChIInChI=1S/C15H17FN2OS/c1-8(2)14-17-13(9(3)15(20)18-14)11-7-10(16)5-6-12(11)19-4/h5-8H,1-4H3,(H,17,18,20)
InChIKeyWHPBKYZABVTMNF-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.39
Rot. Bonds3

About 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione

6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106518318) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106518318
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOc1ccc(F)cc1-c1[nH]c(C(C)C)nc(=S)c1C
InChIInChI=1S/C15H17FN2OS/c1-8(2)14-17-13(9(3)15(20)18-14)11-7-10(16)5-6-12(11)19-4/h5-8H,1-4H3,(H,17,18,20)
InChIKeyWHPBKYZABVTMNF-UHFFFAOYSA-N
XLogP4.39
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106518318) is 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is COc1ccc(F)cc1-c1[nH]c(C(C)C)nc(=S)c1C.
What is the InChIKey of 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is WHPBKYZABVTMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c1-8(2)14-17-13(9(3)15(20)18-14)11-7-10(16)5-6-12(11)19-4/h5-8H,1-4H3,(H,17,18,20).
What are the key properties of 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 292.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).