2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione

C12H12N2OS — CID 106794204

IUPAC2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione
SMILESCOc1cc(C)ccc1-c1nccc(=S)[nH]1
InChIInChI=1S/C12H12N2OS/c1-8-3-4-9(10(7-8)15-2)12-13-6-5-11(16)14-12/h3-7H,1-2H3,(H,13,14,16)
InChIKeyFZFDDDGPHSGXNF-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.12
Rot. Bonds2

About 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione

2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione (PubChem CID 106794204) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione
PubChem CID106794204
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione
SMILESCOc1cc(C)ccc1-c1nccc(=S)[nH]1
InChIInChI=1S/C12H12N2OS/c1-8-3-4-9(10(7-8)15-2)12-13-6-5-11(16)14-12/h3-7H,1-2H3,(H,13,14,16)
InChIKeyFZFDDDGPHSGXNF-UHFFFAOYSA-N
XLogP3.12
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-methylphenyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106794205
5-ethyl-2-(2-methoxy-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106794207
2-(2-methoxy-4-methylphenyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136696949
4-(2-methoxy-4-methylphenyl)-1H-pyrazole
CID 137381850
2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476469
2-methyl-1H-pyrimidine-6-thione
CID 5371496
4-cyclopropyl-5-iodo-2-(2-methoxy-4-methylphenyl)-1H-pyrimidin-6-one
CID 136696967
5-bromo-2-(2-methoxy-4-methylphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136696956
2-(2,5-dimethylphenyl)-1H-imidazole
CID 55253579
2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride
CID 68981543
3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390669
2-(2-methoxy-4-methylphenyl)benzonitrile
CID 19389898

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione (CID 106794204) is 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione is COc1cc(C)ccc1-c1nccc(=S)[nH]1.
What is the InChIKey of 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione?
The InChIKey is FZFDDDGPHSGXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-3-4-9(10(7-8)15-2)12-13-6-5-11(16)14-12/h3-7H,1-2H3,(H,13,14,16).
What are the key properties of 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione?
2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione has a molecular weight of 232.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106794204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).