6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione

C13H14N2S — CID 106516412

IUPAC6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione
SMILESCCc1ccc(-c2[nH]c(=S)ncc2C)cc1
InChIInChI=1S/C13H14N2S/c1-3-10-4-6-11(7-5-10)12-9(2)8-14-13(16)15-12/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyIFSXWWICKKSYEG-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.68
Rot. Bonds2

About 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione

6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione (PubChem CID 106516412) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione
PubChem CID106516412
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione
SMILESCCc1ccc(-c2[nH]c(=S)ncc2C)cc1
InChIInChI=1S/C13H14N2S/c1-3-10-4-6-11(7-5-10)12-9(2)8-14-13(16)15-12/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyIFSXWWICKKSYEG-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
CID 106515203
ethane;5-(4-ethylphenyl)-2-methylpyridine
CID 143418091
6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124060
6-(4-ethylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106516375
2-(4-ethylphenyl)-5-methylpyrazine
CID 91097565
4-[(4-ethylphenyl)methyl]-2,5-dimethylpyridine
CID 12651222
2-bromo-5-(4-ethylphenyl)pyrimidine
CID 88928784
2-chloro-5-(4-ethylphenyl)pyrimidine
CID 82114110
2,5-bis(4-ethylphenyl)pyridine
CID 101383412
6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
CID 116821494
3-(4-ethylphenyl)-4-methylpyridine
CID 121385790
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione (CID 106516412) is 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione is CCc1ccc(-c2[nH]c(=S)ncc2C)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione?
The InChIKey is IFSXWWICKKSYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-3-10-4-6-11(7-5-10)12-9(2)8-14-13(16)15-12/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione?
6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione has a molecular weight of 230.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 106516412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).