2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione

C18H16N2S — CID 106518680

IUPAC2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C18H16N2S/c1-12-17(19-13(2)20-18(12)21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21)
InChIKeyIYJZJBKEBLZDEZ-UHFFFAOYSA-N
MW292.41 g/mol
LogP5.09
Rot. Bonds2

About 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione

2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106518680) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione
PubChem CID106518680
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C18H16N2S/c1-12-17(19-13(2)20-18(12)21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21)
InChIKeyIYJZJBKEBLZDEZ-UHFFFAOYSA-N
XLogP5.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 55.09
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

2,5-dimethyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106515530
2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514661
6-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106514155
2,5-dimethyl-6-pyridin-2-yl-1H-pyrimidine-4-thione
CID 106517813
2-(2-methoxypropan-2-yl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione
CID 106482330
2-methyl-5-(4-methylphenyl)-4-phenyl-1H-imidazole
CID 158996329
2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
CID 106517635
6-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106515166
2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516812
5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106482319
2-(cyclopentylsulfanylmethyl)-5-methyl-6-phenyl-1H-pyrimidine-4-thione
CID 106482238
2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106518953

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione (CID 106518680) is 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione is Cc1nc(=S)c(C)c(-c2ccc(-c3ccccc3)cc2)[nH]1.
What is the InChIKey of 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is IYJZJBKEBLZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-12-17(19-13(2)20-18(12)21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21).
What are the key properties of 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione?
2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 292.41 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).