2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione

C16H10BrClN2S — CID 106474965

IUPAC2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2ccccc2)[nH]c(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C16H10BrClN2S/c17-12-8-11(6-7-13(12)18)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeySBASBOQIVBYUBB-UHFFFAOYSA-N
MW377.69 g/mol
LogP5.89
Rot. Bonds2

About 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione

2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106474965) has the molecular formula C16H10BrClN2S and a molecular weight of 377.69 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106474965
Molecular FormulaC16H10BrClN2S
Molecular Weight377.69 g/mol
Exact Mass375.94
IUPAC Name2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2ccccc2)[nH]c(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C16H10BrClN2S/c17-12-8-11(6-7-13(12)18)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeySBASBOQIVBYUBB-UHFFFAOYSA-N
XLogP5.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.69
LogP ≤ 55.89
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

6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106513843
3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole
CID 107989225
2-bromo-1-chloro-4-(3-phenylphenyl)benzene
CID 178064983
5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480124
2-(3,4-dichlorophenyl)-5-phenyl-1H-imidazole
CID 23103021
6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106518283
6-(2-methyl-4-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106521446
2-(3-bromo-4-chlorophenyl)-1H-benzimidazol-4-amine
CID 114024566
2-(5-fluoro-2-pyridinyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474903
2-(3-bromo-4-chlorophenyl)-1H-benzimidazole-4-carboxylic acid
CID 107989442
2-(3-bromo-4-chlorophenyl)-4-chloro-6-phenylpyrimidine
CID 115565748
2-(3-bromo-4-chlorophenyl)-5,6-difluoro-1H-benzimidazole
CID 107989360

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106474965) is 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione is S=c1cc(-c2ccccc2)[nH]c(-c2ccc(Cl)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is SBASBOQIVBYUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2S/c17-12-8-11(6-7-13(12)18)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21).
What are the key properties of 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 377.69 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106474965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).