6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione

C13H12ClFN2OS — CID 106521030

IUPAC6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClFN2OS/c1-2-18-7-12-16-11(6-13(19)17-12)8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H,16,17,19)
InChIKeyMVATUNBIEPQBGB-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.14
Rot. Bonds4

About 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione

6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106521030) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106521030
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione
SMILESCCOCc1nc(=S)cc(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClFN2OS/c1-2-18-7-12-16-11(6-13(19)17-12)8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H,16,17,19)
InChIKeyMVATUNBIEPQBGB-UHFFFAOYSA-N
XLogP4.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.14
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

6-(4-ethoxyphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106514276
2-(methoxymethyl)-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514869
2-(ethoxymethyl)-6-(2-methoxy-3,4-dimethylphenyl)-1H-pyrimidine-4-thione
CID 106523143
ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533448
4-(3-chloro-4-fluorophenyl)-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 136769988
6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106519411
6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106514135
2-(3-chloro-4-fluorophenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106521080
2-tert-butyl-6-(3,4-dichlorophenyl)-1H-pyrimidine-4-thione
CID 106516354
2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
CID 106519589
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515269
6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515818

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione (CID 106521030) is 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione is CCOCc1nc(=S)cc(-c2ccc(F)c(Cl)c2)[nH]1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is MVATUNBIEPQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c1-2-18-7-12-16-11(6-13(19)17-12)8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H,16,17,19).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione?
6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 298.77 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-2-(ethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).