1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine

C17H22N2S2 — CID 103345994

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1cncc2ccccc12)C1CSC(C)C(C)S1
InChIInChI=1S/C17H22N2S2/c1-11-12(2)21-16(10-20-11)17(18-3)15-9-19-8-13-6-4-5-7-14(13)15/h4-9,11-12,16-18H,10H2,1-3H3
InChIKeyQGGVJRISXJHRBR-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.12
Rot. Bonds3

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine

1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine (PubChem CID 103345994) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
PubChem CID103345994
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1cncc2ccccc12)C1CSC(C)C(C)S1
InChIInChI=1S/C17H22N2S2/c1-11-12(2)21-16(10-20-11)17(18-3)15-9-19-8-13-6-4-5-7-14(13)15/h4-9,11-12,16-18H,10H2,1-3H3
InChIKeyQGGVJRISXJHRBR-UHFFFAOYSA-N
XLogP4.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-isoquinolin-4-yl-N-methyl-1-(thiolan-2-yl)methanamine
CID 80621787
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-quinolin-8-ylmethanamine
CID 103345711
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-1-quinolin-5-ylmethanamine
CID 103345763
1-isoquinolin-4-yl-N-methyl-1-(oxolan-3-yl)methanamine
CID 65330415
1-(2-cyclobutylphenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345806
[isoquinolin-4-yl(thian-2-yl)methyl]hydrazine
CID 105255789
1-(3-ethylcyclopentyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 65411220
[isoquinolin-4-yl-(2-methylcyclopropyl)methyl]hydrazine
CID 105234888
3-[(5,6-dimethyl-1,4-dithian-2-yl)-hydrazinylmethyl]pyridin-4-amine
CID 103347226
1-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345735
1-(1,4-dithian-2-yl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 79966450
N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine (CID 103345994) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine is CNC(c1cncc2ccccc12)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
The InChIKey is QGGVJRISXJHRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-11-12(2)21-16(10-20-11)17(18-3)15-9-19-8-13-6-4-5-7-14(13)15/h4-9,11-12,16-18H,10H2,1-3H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine has a molecular weight of 318.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine is sourced from PubChem (CID 103345994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).