2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione

C16H15N3S — CID 106519576

IUPAC2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIInChI=1S/C16H15N3S/c1-3-15-18-14(9-16(20)19-15)12-6-7-13-11(8-12)5-4-10(2)17-13/h4-9H,3H2,1-2H3,(H,18,19,20)
InChIKeyWJZOIAXTBOTOBZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.23
Rot. Bonds2

About 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione

2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione (PubChem CID 106519576) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
PubChem CID106519576
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIInChI=1S/C16H15N3S/c1-3-15-18-14(9-16(20)19-15)12-6-7-13-11(8-12)5-4-10(2)17-13/h4-9H,3H2,1-2H3,(H,18,19,20)
InChIKeyWJZOIAXTBOTOBZ-UHFFFAOYSA-N
XLogP4.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione (CID 106519576) is 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione is CCc1nc(=S)cc(-c2ccc3nc(C)ccc3c2)[nH]1.
What is the InChIKey of 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
The InChIKey is WJZOIAXTBOTOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-3-15-18-14(9-16(20)19-15)12-6-7-13-11(8-12)5-4-10(2)17-13/h4-9H,3H2,1-2H3,(H,18,19,20).
What are the key properties of 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione has a molecular weight of 281.38 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).