2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione

C17H17N3S — CID 106519638

IUPAC2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(-c2ccc3ncccc3c2)[nH]1
InChIInChI=1S/C17H17N3S/c1-17(2,3)16-19-14(10-15(21)20-16)12-6-7-13-11(9-12)5-4-8-18-13/h4-10H,1-3H3,(H,19,20,21)
InChIKeyBVKZLLPNBNEBNV-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.65
Rot. Bonds1

About 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione

2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione (PubChem CID 106519638) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
PubChem CID106519638
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1nc(=S)cc(-c2ccc3ncccc3c2)[nH]1
InChIInChI=1S/C17H17N3S/c1-17(2,3)16-19-14(10-15(21)20-16)12-6-7-13-11(9-12)5-4-8-18-13/h4-10H,1-3H3,(H,19,20,21)
InChIKeyBVKZLLPNBNEBNV-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.65
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

6-(1H-azirin-2-yl)quinoline
CID 146540612
6-(3-methylphenyl)quinoline
CID 4185278
6-tert-butylquinoline;7-tert-butylquinoline
CID 159076219
6-methyl-2-quinolin-6-yl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172186
4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
CID 115390219
6-(5-methyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62875043
2-quinolin-7-yl-1H-pyridine-4-thione
CID 106519741
6-(2,4-ditert-butyl-6-methoxyphenyl)quinoline
CID 58028335
5-(2-tert-butyl-4-sulfanylidene-1H-pyrimidin-6-yl)pyridine-3-carbonitrile
CID 106520091
6-[(2-methylpropan-2-yl)oxy]quinoline
CID 59854598
2-tert-butyl-6-(2,6-difluoro-3-methylphenyl)-1H-pyrimidine-4-thione
CID 106520877
6-methylquinoline
CID 7059

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione (CID 106519638) is 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione is CC(C)(C)c1nc(=S)cc(-c2ccc3ncccc3c2)[nH]1.
What is the InChIKey of 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione?
The InChIKey is BVKZLLPNBNEBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-17(2,3)16-19-14(10-15(21)20-16)12-6-7-13-11(9-12)5-4-8-18-13/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione?
2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione has a molecular weight of 295.41 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-quinolin-6-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).