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

C15H13N3S — CID 106519557

IUPAC6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione
SMILESCc1ccc2cc(-c3cc(C)[nH]c(=S)n3)ccc2n1
InChIInChI=1S/C15H13N3S/c1-9-3-4-11-8-12(5-6-13(11)16-9)14-7-10(2)17-15(19)18-14/h3-8H,1-2H3,(H,17,18,19)
InChIKeyXLOFNSXGMRHTBM-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.97
Rot. Bonds1

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

6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione (PubChem CID 106519557) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione
PubChem CID106519557
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione
SMILESCc1ccc2cc(-c3cc(C)[nH]c(=S)n3)ccc2n1
InChIInChI=1S/C15H13N3S/c1-9-3-4-11-8-12(5-6-13(11)16-9)14-7-10(2)17-15(19)18-14/h3-8H,1-2H3,(H,17,18,19)
InChIKeyXLOFNSXGMRHTBM-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.97
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 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione (CID 106519557) is 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione is Cc1ccc2cc(-c3cc(C)[nH]c(=S)n3)ccc2n1.
What is the InChIKey of 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione?
The InChIKey is XLOFNSXGMRHTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-9-3-4-11-8-12(5-6-13(11)16-9)14-7-10(2)17-15(19)18-14/h3-8H,1-2H3,(H,17,18,19).
What are the key properties of 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione?
6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione has a molecular weight of 267.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106519557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).