1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine

C15H18N2S — CID 80621787

IUPAC1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine
SMILESCNC(c1cncc2ccccc12)C1CCCS1
InChIInChI=1S/C15H18N2S/c1-16-15(14-7-4-8-18-14)13-10-17-9-11-5-2-3-6-12(11)13/h2-3,5-6,9-10,14-16H,4,7-8H2,1H3
InChIKeyRSAOHEXNRDEUJG-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.39
Rot. Bonds3

About 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine

1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine (PubChem CID 80621787) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound Name1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine
PubChem CID80621787
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine
SMILESCNC(c1cncc2ccccc12)C1CCCS1
InChIInChI=1S/C15H18N2S/c1-16-15(14-7-4-8-18-14)13-10-17-9-11-5-2-3-6-12(11)13/h2-3,5-6,9-10,14-16H,4,7-8H2,1H3
InChIKeyRSAOHEXNRDEUJG-UHFFFAOYSA-N
XLogP3.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[isoquinolin-4-yl(thian-2-yl)methyl]hydrazine
CID 105255789
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 103345994
3-[methylamino(thiolan-2-yl)methyl]pyridin-4-amine
CID 80622128
1-(2-chlorophenyl)-N-methyl-1-(thiolan-2-yl)methanamine
CID 80621667
1-isoquinolin-4-yl-N-methyl-1-(oxolan-3-yl)methanamine
CID 65330415
1-(3-ethylcyclopentyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 65411220
N-[naphthalen-1-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627227
[cyclohexyl(isoquinolin-4-yl)methyl]hydrazine
CID 105201816
1-(2-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 80626263
1-(1,4-dithian-2-yl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 79966450
N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine
CID 80622016
[isoquinolin-4-yl-(2-methylcyclopropyl)methyl]hydrazine
CID 105234888

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine?
The IUPAC name of 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine (CID 80621787) is 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine?
The canonical SMILES for 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine is CNC(c1cncc2ccccc12)C1CCCS1.
What is the InChIKey of 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine?
The InChIKey is RSAOHEXNRDEUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-16-15(14-7-4-8-18-14)13-10-17-9-11-5-2-3-6-12(11)13/h2-3,5-6,9-10,14-16H,4,7-8H2,1H3.
What are the key properties of 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine?
1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine has a molecular weight of 258.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 80621787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).