2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C14H13FN2OS — CID 106482539

IUPAC2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1nc(=S)c2c([nH]1)CCOC2
InChIInChI=1S/C14H13FN2OS/c1-8-6-9(15)2-3-10(8)13-16-12-4-5-18-7-11(12)14(19)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,19)
InChIKeyVQAOKEAUJXLTEM-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.33
Rot. Bonds1

About 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 106482539) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID106482539
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1nc(=S)c2c([nH]1)CCOC2
InChIInChI=1S/C14H13FN2OS/c1-8-6-9(15)2-3-10(8)13-16-12-4-5-18-7-11(12)14(19)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,19)
InChIKeyVQAOKEAUJXLTEM-UHFFFAOYSA-N
XLogP3.33
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482469
2-(4-propan-2-ylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482517
2-(2-methylpyrimidin-4-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482470
2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 107924888
2-(4-methylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482378
2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 107916141
2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482412
2-(4-fluoro-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 112688356
2-(2,2-dimethylpropyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482574
2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482583
2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478763
2-[2-(dimethylamino)ethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482498

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 106482539) is 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is Cc1cc(F)ccc1-c1nc(=S)c2c([nH]1)CCOC2.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is VQAOKEAUJXLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-8-6-9(15)2-3-10(8)13-16-12-4-5-18-7-11(12)14(19)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,19).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 276.34 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).