5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione

C13H14N2S — CID 106513870

IUPAC5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1c(-c2ccc(C)cc2)[nH]cnc1=S
InChIInChI=1S/C13H14N2S/c1-3-11-12(14-8-15-13(11)16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyVIUSQSGGPZMNCH-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.68
Rot. Bonds2

About 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione

5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione (PubChem CID 106513870) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione
PubChem CID106513870
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCCc1c(-c2ccc(C)cc2)[nH]cnc1=S
InChIInChI=1S/C13H14N2S/c1-3-11-12(14-8-15-13(11)16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyVIUSQSGGPZMNCH-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

5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514616
6-(3,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106519161
6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione
CID 106516511
5-ethyl-6-(2-fluoro-4,6-dimethylphenyl)-1H-pyrimidine-4-thione
CID 106884726
5-ethyl-6-(furan-2-yl)-1H-pyrimidine-4-thione
CID 106518134
5-ethyl-6-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106513978
5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione
CID 106519661
6-(2,5-dimethoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106516821
6-(5-chloro-2-methoxyphenyl)-5-ethyl-1H-pyrimidine-4-thione
CID 106514716
6-methyl-5-propyl-1H-pyrimidine-4-thione
CID 106515436
7-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
CID 95915720
5-propyl-6-quinolin-3-yl-1H-pyrimidine-4-thione
CID 106513743

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione (CID 106513870) is 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione is CCc1c(-c2ccc(C)cc2)[nH]cnc1=S.
What is the InChIKey of 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is VIUSQSGGPZMNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-3-11-12(14-8-15-13(11)16)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione?
5-ethyl-6-(4-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 5-ethyl-6-(4-methylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106513870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).