5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione

C16H11BrN2S — CID 106478906

IUPAC5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2ccccc2)[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C16H11BrN2S/c17-13-14(11-7-3-1-4-8-11)18-15(19-16(13)20)12-9-5-2-6-10-12/h1-10H,(H,18,19,20)
InChIKeyYGSVIXRNHYKFTO-UHFFFAOYSA-N
MW343.25 g/mol
LogP5.24
Rot. Bonds2

About 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione

5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione (PubChem CID 106478906) has the molecular formula C16H11BrN2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione
PubChem CID106478906
Molecular FormulaC16H11BrN2S
Molecular Weight343.25 g/mol
Exact Mass341.98
IUPAC Name5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2ccccc2)[nH]c(-c2ccccc2)c1Br
InChIInChI=1S/C16H11BrN2S/c17-13-14(11-7-3-1-4-8-11)18-15(19-16(13)20)12-9-5-2-6-10-12/h1-10H,(H,18,19,20)
InChIKeyYGSVIXRNHYKFTO-UHFFFAOYSA-N
XLogP5.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.25
LogP ≤ 55.24
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-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
5-bromo-2-(diethylamino)-6-phenyl-1H-pyrimidine-4-thione
CID 106478924
5-bromo-2-(2-methylpropylsulfanylmethyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106478948
5-bromo-2-morpholin-4-yl-6-phenyl-1H-pyrimidine-4-thione
CID 106478887
5-bromo-2-(oxolan-3-ylmethyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106478970
5-[4-[4-(2,4-diphenyl-1H-imidazol-5-yl)phenyl]phenyl]-2,4-diphenyl-1H-imidazole
CID 3106607
4-phenyl-2,5-bis(4-phenylphenyl)-1H-imidazole
CID 134113623
5-(4-bromophenyl)-2-(4-methylphenyl)-4-phenyl-1H-imidazole
CID 3106859
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione
CID 10408580
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione (CID 106478906) is 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione is S=c1nc(-c2ccccc2)[nH]c(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione?
The InChIKey is YGSVIXRNHYKFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2S/c17-13-14(11-7-3-1-4-8-11)18-15(19-16(13)20)12-9-5-2-6-10-12/h1-10H,(H,18,19,20).
What are the key properties of 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione?
5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione has a molecular weight of 343.25 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).