6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione

C12H11FN2OS — CID 106519878

IUPAC6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
SMILESCCOc1cccc(-c2[nH]c(=S)ncc2F)c1
InChIInChI=1S/C12H11FN2OS/c1-2-16-9-5-3-4-8(6-9)11-10(13)7-14-12(17)15-11/h3-7H,2H2,1H3,(H,14,15,17)
InChIKeyBUTRDLQIPNFGHT-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.34
Rot. Bonds3

About 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione

6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione (PubChem CID 106519878) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
PubChem CID106519878
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
SMILESCCOc1cccc(-c2[nH]c(=S)ncc2F)c1
InChIInChI=1S/C12H11FN2OS/c1-2-16-9-5-3-4-8(6-9)11-10(13)7-14-12(17)15-11/h3-7H,2H2,1H3,(H,14,15,17)
InChIKeyBUTRDLQIPNFGHT-UHFFFAOYSA-N
XLogP3.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.34
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

5-fluoro-6-(5-fluoro-3-pyridinyl)-1H-pyrimidine-2-thione
CID 106515789
2-(3-ethoxyphenyl)-6-fluoroaniline
CID 107602864
1-[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
CID 79484904
2-(3-ethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106519900
3-(3-ethoxyphenyl)-1H-pyrazine-2-thione
CID 106519902
2-(3-ethoxyphenyl)-1H-pyridine-4-thione
CID 106519869
4-(3-ethoxyphenyl)-1H-pyridazin-6-one
CID 106519861
2-cyclopropyl-6-(3-ethoxyphenyl)-1H-pyrimidine-4-thione
CID 106519885
6-butyl-5-fluoro-1H-pyrimidine-2-thione
CID 106659470
2-(3-ethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62252661
2-[4-(3-ethoxyphenyl)pyrazol-1-yl]ethanamine;hydrochloride
CID 164607150
4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene
CID 58049401

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The IUPAC name of 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione (CID 106519878) is 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione is CCOc1cccc(-c2[nH]c(=S)ncc2F)c1.
What is the InChIKey of 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The InChIKey is BUTRDLQIPNFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-2-16-9-5-3-4-8(6-9)11-10(13)7-14-12(17)15-11/h3-7H,2H2,1H3,(H,14,15,17).
What are the key properties of 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione has a molecular weight of 250.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione is sourced from PubChem (CID 106519878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).