6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione

C13H14N2S — CID 106475667

IUPAC6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(Cc2ccccc2C)[nH]1
InChIInChI=1S/C13H14N2S/c1-9-5-3-4-6-11(9)8-12-14-10(2)7-13(16)15-12/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyXMIUSAVXOLJUNQ-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.35
Rot. Bonds2

About 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione

6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106475667) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106475667
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(Cc2ccccc2C)[nH]1
InChIInChI=1S/C13H14N2S/c1-9-5-3-4-6-11(9)8-12-14-10(2)7-13(16)15-12/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyXMIUSAVXOLJUNQ-UHFFFAOYSA-N
XLogP3.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione (CID 106475667) is 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione is Cc1cc(=S)nc(Cc2ccccc2C)[nH]1.
What is the InChIKey of 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is XMIUSAVXOLJUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-9-5-3-4-6-11(9)8-12-14-10(2)7-13(16)15-12/h3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione?
6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 230.34 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2-methylphenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).