6-(3-ethylphenyl)-1H-pyrimidine-4-thione

C12H12N2S — CID 106519409

IUPAC6-(3-ethylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1cccc(-c2cc(=S)nc[nH]2)c1
InChIInChI=1S/C12H12N2S/c1-2-9-4-3-5-10(6-9)11-7-12(15)14-8-13-11/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyNLUHIQXAGBXSNW-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.37
Rot. Bonds2

About 6-(3-ethylphenyl)-1H-pyrimidine-4-thione

6-(3-ethylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106519409) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 6-(3-ethylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-ethylphenyl)-1H-pyrimidine-4-thione
PubChem CID106519409
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name6-(3-ethylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1cccc(-c2cc(=S)nc[nH]2)c1
InChIInChI=1S/C12H12N2S/c1-2-9-4-3-5-10(6-9)11-7-12(15)14-8-13-11/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeyNLUHIQXAGBXSNW-UHFFFAOYSA-N
XLogP3.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.37
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-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
CID 106517632
4-(3-ethylphenyl)-1,3-dihydroimidazole-2-thione
CID 25124599
6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106519411
1-ethyl-3-(3-ethylphenyl)benzene;methanediamine
CID 134305122
6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione
CID 106516644
1-ethyl-3-phenylbenzene;propane
CID 145466525
5-(3-ethylphenyl)-1H-pyrazol-3-amine
CID 117280888
4-(3-ethylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 136955633
3-(3-ethylphenyl)-6-phenyl-1,4-dihydro-1,2,4,5-tetrazine
CID 178022259
6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521585
2-(3-propylphenyl)-1H-pyridine-4-thione
CID 106522006
4-(3-ethylphenyl)-2-phenylpyridine
CID 140601349

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-ethylphenyl)-1H-pyrimidine-4-thione (CID 106519409) is 6-(3-ethylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-ethylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-ethylphenyl)-1H-pyrimidine-4-thione is CCc1cccc(-c2cc(=S)nc[nH]2)c1.
What is the InChIKey of 6-(3-ethylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is NLUHIQXAGBXSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-9-4-3-5-10(6-9)11-7-12(15)14-8-13-11/h3-8H,2H2,1H3,(H,13,14,15).
What are the key properties of 6-(3-ethylphenyl)-1H-pyrimidine-4-thione?
6-(3-ethylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 216.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).