5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione

C15H13N3S — CID 106519661

IUPAC5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione
SMILESCCc1c(-c2cccc3cccnc23)[nH]cnc1=S
InChIInChI=1S/C15H13N3S/c1-2-11-14(17-9-18-15(11)19)12-7-3-5-10-6-4-8-16-13(10)12/h3-9H,2H2,1H3,(H,17,18,19)
InChIKeyVNOZTWTZXRLDHE-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.92
Rot. Bonds2

About 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione

5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione (PubChem CID 106519661) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione
PubChem CID106519661
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione
SMILESCCc1c(-c2cccc3cccnc23)[nH]cnc1=S
InChIInChI=1S/C15H13N3S/c1-2-11-14(17-9-18-15(11)19)12-7-3-5-10-6-4-8-16-13(10)12/h3-9H,2H2,1H3,(H,17,18,19)
InChIKeyVNOZTWTZXRLDHE-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.92
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

5-ethyl-6-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106513978
2-cyclopropyl-5-methyl-6-quinolin-8-yl-1H-pyrimidine-4-thione
CID 106519697
5-quinolin-8-yl-3H-1,3,4-thiadiazole-2-thione
CID 106519659
4-(2-methylpropyl)-5-quinolin-8-yl-1H-pyrazol-3-amine
CID 62876222
8-(4-chloro-6-ethyl-5-iodopyrimidin-2-yl)quinoline
CID 66311874
3H-imidazo[4,5-h]quinoline;hydrochloride
CID 176976056
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
bis(1,10-phenanthroline);ruthenium
CID 15001085
europium;1,10-phenanthroline
CID 20606755
1,10-phenanthroline;samarium
CID 174616745
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione (CID 106519661) is 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione is CCc1c(-c2cccc3cccnc23)[nH]cnc1=S.
What is the InChIKey of 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione?
The InChIKey is VNOZTWTZXRLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-2-11-14(17-9-18-15(11)19)12-7-3-5-10-6-4-8-16-13(10)12/h3-9H,2H2,1H3,(H,17,18,19).
What are the key properties of 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione?
5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione has a molecular weight of 267.36 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).