4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C14H8F3N3S — CID 106517522

IUPAC4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2cccc3cnccc23)nc(=S)[nH]1
InChIInChI=1S/C14H8F3N3S/c15-14(16,17)12-6-11(19-13(21)20-12)10-3-1-2-8-7-18-5-4-9(8)10/h1-7H,(H,19,20,21)
InChIKeyWAXTXNMOSMLBLI-UHFFFAOYSA-N
MW307.30 g/mol
LogP4.37
Rot. Bonds1

About 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione

4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 106517522) has the molecular formula C14H8F3N3S and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID106517522
Molecular FormulaC14H8F3N3S
Molecular Weight307.30 g/mol
Exact Mass307.04
IUPAC Name4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2cccc3cnccc23)nc(=S)[nH]1
InChIInChI=1S/C14H8F3N3S/c15-14(16,17)12-6-11(19-13(21)20-12)10-3-1-2-8-7-18-5-4-9(8)10/h1-7H,(H,19,20,21)
InChIKeyWAXTXNMOSMLBLI-UHFFFAOYSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 54.37
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-isoquinolin-5-yl-1H-pyridine-2-thione
CID 106517563
4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 3274264
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
5-(3-chlorophenyl)isoquinoline
CID 23602252
5-(6-chloro-2-cyclopropylpyrimidin-4-yl)isoquinoline
CID 80947514
5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 106520036
6-isoquinolin-5-ylpyridin-3-ol
CID 83128969
4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107362495
5-pyrimidin-5-ylisoquinoline
CID 141337488
5-[2-(cyclohexen-1-yl)-4-(trifluoromethyl)phenyl]isoquinoline
CID 118124274
N-[3-(trifluoromethyl)phenyl]isoquinolin-5-amine
CID 170512982
2-isoquinolin-5-ylaniline
CID 62812627

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 106517522) is 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione is FC(F)(F)c1cc(-c2cccc3cnccc23)nc(=S)[nH]1.
What is the InChIKey of 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is WAXTXNMOSMLBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3S/c15-14(16,17)12-6-11(19-13(21)20-12)10-3-1-2-8-7-18-5-4-9(8)10/h1-7H,(H,19,20,21).
What are the key properties of 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 307.30 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106517522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).