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

C16H11ClN2S — CID 106513843

IUPAC6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2ccc(Cl)cc2)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H11ClN2S/c17-13-8-6-11(7-9-13)14-10-15(20)19-16(18-14)12-4-2-1-3-5-12/h1-10H,(H,18,19,20)
InChIKeySHHRUHJESWMIPR-UHFFFAOYSA-N
MW298.80 g/mol
LogP5.13
Rot. Bonds2

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

6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione (PubChem CID 106513843) has the molecular formula C16H11ClN2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
PubChem CID106513843
Molecular FormulaC16H11ClN2S
Molecular Weight298.80 g/mol
Exact Mass298.03
IUPAC Name6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2ccc(Cl)cc2)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C16H11ClN2S/c17-13-8-6-11(7-9-13)14-10-15(20)19-16(18-14)12-4-2-1-3-5-12/h1-10H,(H,18,19,20)
InChIKeySHHRUHJESWMIPR-UHFFFAOYSA-N
XLogP5.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.80
LogP ≤ 55.13
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

2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474965
6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106518283
6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106514190
6-(2-methyl-4-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106521446
2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 94077004
2-(5-fluoro-2-pyridinyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474903
5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile
CID 106516124
6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106518926
6-(4-chlorophenyl)-4-phenyl-1H-pyrimidin-2-one
CID 624641
4-[4-(4-chlorophenyl)-2-phenyl-1H-imidazol-5-yl]pyridine
CID 10664282
5-(4-chlorophenyl)-2-naphthalen-2-yl-4-phenyl-1H-imidazole
CID 138455379
4-bromo-6-chloro-2-phenyl-1H-benzimidazole
CID 53438662

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione (CID 106513843) is 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione is S=c1cc(-c2ccc(Cl)cc2)[nH]c(-c2ccccc2)n1.
What is the InChIKey of 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The InChIKey is SHHRUHJESWMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S/c17-13-8-6-11(7-9-13)14-10-15(20)19-16(18-14)12-4-2-1-3-5-12/h1-10H,(H,18,19,20).
What are the key properties of 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione has a molecular weight of 298.80 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106513843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).