(1-methylsulfanylisoquinolin-3-yl)methanamine

C11H12N2S — CID 82506789

IUPAC(1-methylsulfanylisoquinolin-3-yl)methanamine
SMILESCSc1nc(CN)cc2ccccc12
InChIInChI=1S/C11H12N2S/c1-14-11-10-5-3-2-4-8(10)6-9(7-12)13-11/h2-6H,7,12H2,1H3
InChIKeyVBTPYORCBVNGJQ-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.42
Rot. Bonds2

About (1-methylsulfanylisoquinolin-3-yl)methanamine

(1-methylsulfanylisoquinolin-3-yl)methanamine (PubChem CID 82506789) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is (1-methylsulfanylisoquinolin-3-yl)methanamine.

Molecular Properties

Compound Name(1-methylsulfanylisoquinolin-3-yl)methanamine
PubChem CID82506789
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name(1-methylsulfanylisoquinolin-3-yl)methanamine
SMILESCSc1nc(CN)cc2ccccc12
InChIInChI=1S/C11H12N2S/c1-14-11-10-5-3-2-4-8(10)6-9(7-12)13-11/h2-6H,7,12H2,1H3
InChIKeyVBTPYORCBVNGJQ-UHFFFAOYSA-N
XLogP2.42
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-1-methylsulfanylisoquinoline
CID 119090129
(1-propylisoquinolin-3-yl)methanamine
CID 83527844
(1-ethoxyisoquinolin-3-yl)methanamine
CID 62290468
[1-(2-fluorophenoxy)isoquinolin-3-yl]methanamine
CID 62298170
3-(aminomethyl)-N-methyl-N-propan-2-ylisoquinolin-1-amine
CID 62299999
3-(aminomethyl)-N-(2,2-dimethylpropyl)-N-methylisoquinolin-1-amine
CID 55054502
3-(aminomethyl)-N-ethyl-N-propan-2-ylisoquinolin-1-amine
CID 62299466
3-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine
CID 55054975
[1-(2-bromophenoxy)isoquinolin-3-yl]methanamine
CID 62298264
CID 58995324
CID 58995324
3-(aminomethyl)-N-cyclopentyl-N-methylisoquinolin-1-amine
CID 62301035
3-(aminomethyl)-N-methyl-N-pentylisoquinolin-1-amine
CID 62298772

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfanylisoquinolin-3-yl)methanamine?
The IUPAC name of (1-methylsulfanylisoquinolin-3-yl)methanamine (CID 82506789) is (1-methylsulfanylisoquinolin-3-yl)methanamine.
What is the SMILES notation for (1-methylsulfanylisoquinolin-3-yl)methanamine?
The canonical SMILES for (1-methylsulfanylisoquinolin-3-yl)methanamine is CSc1nc(CN)cc2ccccc12.
What is the InChIKey of (1-methylsulfanylisoquinolin-3-yl)methanamine?
The InChIKey is VBTPYORCBVNGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-14-11-10-5-3-2-4-8(10)6-9(7-12)13-11/h2-6H,7,12H2,1H3.
What are the key properties of (1-methylsulfanylisoquinolin-3-yl)methanamine?
(1-methylsulfanylisoquinolin-3-yl)methanamine has a molecular weight of 204.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfanylisoquinolin-3-yl)methanamine is sourced from PubChem (CID 82506789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).