2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione

C11H11N3S — CID 94077043

IUPAC2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cccnc2)[nH]1
InChIInChI=1S/C11H11N3S/c1-2-10-13-9(6-11(15)14-10)8-4-3-5-12-7-8/h3-7H,2H2,1H3,(H,13,14,15)
InChIKeyPIBYFEPKOHYJOW-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.76
Rot. Bonds2

About 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione

2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione (PubChem CID 94077043) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
PubChem CID94077043
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cccnc2)[nH]1
InChIInChI=1S/C11H11N3S/c1-2-10-13-9(6-11(15)14-10)8-4-3-5-12-7-8/h3-7H,2H2,1H3,(H,13,14,15)
InChIKeyPIBYFEPKOHYJOW-UHFFFAOYSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.76
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-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515355
3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
CID 106514412
6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106514135
6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106716372
2-ethyl-6-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106515564
6-(4-cyclobutylphenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106521767
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
CID 106515251
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-(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-pyridin-3-yl-1H-indole
CID 606677

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione (CID 94077043) is 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione is CCc1nc(=S)cc(-c2cccnc2)[nH]1.
What is the InChIKey of 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
The InChIKey is PIBYFEPKOHYJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-2-10-13-9(6-11(15)14-10)8-4-3-5-12-7-8/h3-7H,2H2,1H3,(H,13,14,15).
What are the key properties of 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione?
2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione has a molecular weight of 217.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 94077043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).