N-(2-methylthian-3-yl)isoquinolin-5-amine

C15H18N2S — CID 79957197

IUPACN-(2-methylthian-3-yl)isoquinolin-5-amine
SMILESCC1SCCCC1Nc1cccc2cnccc12
InChIInChI=1S/C15H18N2S/c1-11-14(6-3-9-18-11)17-15-5-2-4-12-10-16-8-7-13(12)15/h2,4-5,7-8,10-11,14,17H,3,6,9H2,1H3
InChIKeyBAWPBHOUMUKIRH-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.93
Rot. Bonds2

About N-(2-methylthian-3-yl)isoquinolin-5-amine

N-(2-methylthian-3-yl)isoquinolin-5-amine (PubChem CID 79957197) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(2-methylthian-3-yl)isoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-methylthian-3-yl)isoquinolin-5-amine
PubChem CID79957197
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC NameN-(2-methylthian-3-yl)isoquinolin-5-amine
SMILESCC1SCCCC1Nc1cccc2cnccc12
InChIInChI=1S/C15H18N2S/c1-11-14(6-3-9-18-11)17-15-5-2-4-12-10-16-8-7-13(12)15/h2,4-5,7-8,10-11,14,17H,3,6,9H2,1H3
InChIKeyBAWPBHOUMUKIRH-UHFFFAOYSA-N
XLogP3.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylthian-3-yl)isoquinolin-5-amine?
The IUPAC name of N-(2-methylthian-3-yl)isoquinolin-5-amine (CID 79957197) is N-(2-methylthian-3-yl)isoquinolin-5-amine.
What is the SMILES notation for N-(2-methylthian-3-yl)isoquinolin-5-amine?
The canonical SMILES for N-(2-methylthian-3-yl)isoquinolin-5-amine is CC1SCCCC1Nc1cccc2cnccc12.
What is the InChIKey of N-(2-methylthian-3-yl)isoquinolin-5-amine?
The InChIKey is BAWPBHOUMUKIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-11-14(6-3-9-18-11)17-15-5-2-4-12-10-16-8-7-13(12)15/h2,4-5,7-8,10-11,14,17H,3,6,9H2,1H3.
What are the key properties of N-(2-methylthian-3-yl)isoquinolin-5-amine?
N-(2-methylthian-3-yl)isoquinolin-5-amine has a molecular weight of 258.39 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylthian-3-yl)isoquinolin-5-amine is sourced from PubChem (CID 79957197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).