5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione

C14H14BrFN2S — CID 106479423

IUPAC5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(Cc2ccccc2F)nc(=S)c1Br
InChIInChI=1S/C14H14BrFN2S/c1-2-5-11-13(15)14(19)18-12(17-11)8-9-6-3-4-7-10(9)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,19)
InChIKeyLTVVYSRQCWWILV-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.58
Rot. Bonds4

About 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479423) has the molecular formula C14H14BrFN2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479423
Molecular FormulaC14H14BrFN2S
Molecular Weight341.25 g/mol
Exact Mass340.00
IUPAC Name5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(Cc2ccccc2F)nc(=S)c1Br
InChIInChI=1S/C14H14BrFN2S/c1-2-5-11-13(15)14(19)18-12(17-11)8-9-6-3-4-7-10(9)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,19)
InChIKeyLTVVYSRQCWWILV-UHFFFAOYSA-N
XLogP4.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479299
5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479262
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479467
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466
5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479339
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482817
6-[(2-fluorophenyl)methylamino]-2-propyl-1H-pyrimidine-4-thione
CID 82457358
5-bromo-2-[(2-fluorophenyl)methyl]-N-methyl-6-propylpyrimidin-4-amine
CID 66305152
5-bromo-N-ethyl-2-[(2-fluorophenyl)methyl]-6-propylpyrimidin-4-amine
CID 66305359

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (CID 106479423) is 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(Cc2ccccc2F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is LTVVYSRQCWWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S/c1-2-5-11-13(15)14(19)18-12(17-11)8-9-6-3-4-7-10(9)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 341.25 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).