2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione

C15H18N2S — CID 106476692

IUPAC2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1ccc(Cc2nc(=S)c(C)c(C)[nH]2)cc1C
InChIInChI=1S/C15H18N2S/c1-9-5-6-13(7-10(9)2)8-14-16-12(4)11(3)15(18)17-14/h5-7H,8H2,1-4H3,(H,16,17,18)
InChIKeyMOLLLECJUCLSIY-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.96
Rot. Bonds2

About 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione

2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476692) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476692
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1ccc(Cc2nc(=S)c(C)c(C)[nH]2)cc1C
InChIInChI=1S/C15H18N2S/c1-9-5-6-13(7-10(9)2)8-14-16-12(4)11(3)15(18)17-14/h5-7H,8H2,1-4H3,(H,16,17,18)
InChIKeyMOLLLECJUCLSIY-UHFFFAOYSA-N
XLogP3.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.96
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-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481653
2-(2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476772
2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine
CID 55227516
2-[(3,4-dimethylphenyl)methyl]-4-fluoro-1H-benzimidazole
CID 64722128
2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478260
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975262
2-[(3,4-dimethylphenyl)methyl]-5-methyl-1,3-thiazol-4-amine
CID 83108247
5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479173
2-[(3,4-dimethylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796324
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
5,6-dimethyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476774

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476692) is 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1ccc(Cc2nc(=S)c(C)c(C)[nH]2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is MOLLLECJUCLSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-9-5-6-13(7-10(9)2)8-14-16-12(4)11(3)15(18)17-14/h5-7H,8H2,1-4H3,(H,16,17,18).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 258.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).