2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione

C16H15N3S — CID 106475233

IUPAC2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2nccc3ccccc23)[nH]1
InChIInChI=1S/C16H15N3S/c1-2-5-12-10-14(20)19-16(18-12)15-13-7-4-3-6-11(13)8-9-17-15/h3-4,6-10H,2,5H2,1H3,(H,18,19,20)
InChIKeyJFAJVCDWZJSNNM-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.31
Rot. Bonds3

About 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione

2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475233) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475233
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(-c2nccc3ccccc23)[nH]1
InChIInChI=1S/C16H15N3S/c1-2-5-12-10-14(20)19-16(18-12)15-13-7-4-3-6-11(13)8-9-17-15/h3-4,6-10H,2,5H2,1H3,(H,18,19,20)
InChIKeyJFAJVCDWZJSNNM-UHFFFAOYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.31
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-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione (CID 106475233) is 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(-c2nccc3ccccc23)[nH]1.
What is the InChIKey of 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is JFAJVCDWZJSNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-2-5-12-10-14(20)19-16(18-12)15-13-7-4-3-6-11(13)8-9-17-15/h3-4,6-10H,2,5H2,1H3,(H,18,19,20).
What are the key properties of 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione?
2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 281.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).