2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione

C13H14N2S — CID 106515355

IUPAC2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cccc(C)c2)[nH]1
InChIInChI=1S/C13H14N2S/c1-3-12-14-11(8-13(16)15-12)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyDRPIVOLYMQAXNX-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.68
Rot. Bonds2

About 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione

2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106515355) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
PubChem CID106515355
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cccc(C)c2)[nH]1
InChIInChI=1S/C13H14N2S/c1-3-12-14-11(8-13(16)15-12)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyDRPIVOLYMQAXNX-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

3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
CID 106514412
2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
CID 94077043
2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
CID 106519576
6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106519411
6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106514135
6-(2,3-dichlorophenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106514071
2-ethyl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106518420
2-ethyl-6-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106515564
4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione
CID 82079026
6-[3-(2-methylpropyl)phenyl]-2-propyl-1H-pyrimidine-4-thione
CID 106522105
6-(4-cyclobutylphenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106521767
6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106522233

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione (CID 106515355) is 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione is CCc1nc(=S)cc(-c2cccc(C)c2)[nH]1.
What is the InChIKey of 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is DRPIVOLYMQAXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-3-12-14-11(8-13(16)15-12)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione?
2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-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 2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).