4-isoquinolin-1-yl-1,3-thiazol-2-amine

C12H9N3S — CID 23595900

IUPAC4-isoquinolin-1-yl-1,3-thiazol-2-amine
SMILESNc1nc(-c2nccc3ccccc23)cs1
InChIInChI=1S/C12H9N3S/c13-12-15-10(7-16-12)11-9-4-2-1-3-8(9)5-6-14-11/h1-7H,(H2,13,15)
InChIKeyYLNUDNTUPQXQBM-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.94
Rot. Bonds1

About 4-isoquinolin-1-yl-1,3-thiazol-2-amine

4-isoquinolin-1-yl-1,3-thiazol-2-amine (PubChem CID 23595900) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-isoquinolin-1-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-isoquinolin-1-yl-1,3-thiazol-2-amine
PubChem CID23595900
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name4-isoquinolin-1-yl-1,3-thiazol-2-amine
SMILESNc1nc(-c2nccc3ccccc23)cs1
InChIInChI=1S/C12H9N3S/c13-12-15-10(7-16-12)11-9-4-2-1-3-8(9)5-6-14-11/h1-7H,(H2,13,15)
InChIKeyYLNUDNTUPQXQBM-UHFFFAOYSA-N
XLogP2.94
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-1-yl-1,3-thiazol-2-amine?
The IUPAC name of 4-isoquinolin-1-yl-1,3-thiazol-2-amine (CID 23595900) is 4-isoquinolin-1-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-isoquinolin-1-yl-1,3-thiazol-2-amine?
The canonical SMILES for 4-isoquinolin-1-yl-1,3-thiazol-2-amine is Nc1nc(-c2nccc3ccccc23)cs1.
What is the InChIKey of 4-isoquinolin-1-yl-1,3-thiazol-2-amine?
The InChIKey is YLNUDNTUPQXQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c13-12-15-10(7-16-12)11-9-4-2-1-3-8(9)5-6-14-11/h1-7H,(H2,13,15).
What are the key properties of 4-isoquinolin-1-yl-1,3-thiazol-2-amine?
4-isoquinolin-1-yl-1,3-thiazol-2-amine has a molecular weight of 227.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-1-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 23595900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).