N-(2-methylthiolan-3-yl)isoquinolin-8-amine

C14H16N2S — CID 102672889

IUPACN-(2-methylthiolan-3-yl)isoquinolin-8-amine
SMILESCC1SCCC1Nc1cccc2ccncc12
InChIInChI=1S/C14H16N2S/c1-10-13(6-8-17-10)16-14-4-2-3-11-5-7-15-9-12(11)14/h2-5,7,9-10,13,16H,6,8H2,1H3
InChIKeyAYIWMTZNTIHJQS-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.54
Rot. Bonds2

About N-(2-methylthiolan-3-yl)isoquinolin-8-amine

N-(2-methylthiolan-3-yl)isoquinolin-8-amine (PubChem CID 102672889) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-(2-methylthiolan-3-yl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(2-methylthiolan-3-yl)isoquinolin-8-amine
PubChem CID102672889
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC NameN-(2-methylthiolan-3-yl)isoquinolin-8-amine
SMILESCC1SCCC1Nc1cccc2ccncc12
InChIInChI=1S/C14H16N2S/c1-10-13(6-8-17-10)16-14-4-2-3-11-5-7-15-9-12(11)14/h2-5,7,9-10,13,16H,6,8H2,1H3
InChIKeyAYIWMTZNTIHJQS-UHFFFAOYSA-N
XLogP3.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylthiolan-3-yl)isoquinolin-8-amine?
The IUPAC name of N-(2-methylthiolan-3-yl)isoquinolin-8-amine (CID 102672889) is N-(2-methylthiolan-3-yl)isoquinolin-8-amine.
What is the SMILES notation for N-(2-methylthiolan-3-yl)isoquinolin-8-amine?
The canonical SMILES for N-(2-methylthiolan-3-yl)isoquinolin-8-amine is CC1SCCC1Nc1cccc2ccncc12.
What is the InChIKey of N-(2-methylthiolan-3-yl)isoquinolin-8-amine?
The InChIKey is AYIWMTZNTIHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-10-13(6-8-17-10)16-14-4-2-3-11-5-7-15-9-12(11)14/h2-5,7,9-10,13,16H,6,8H2,1H3.
What are the key properties of N-(2-methylthiolan-3-yl)isoquinolin-8-amine?
N-(2-methylthiolan-3-yl)isoquinolin-8-amine has a molecular weight of 244.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylthiolan-3-yl)isoquinolin-8-amine is sourced from PubChem (CID 102672889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).