N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine

C16H24N2S2 — CID 115987779

IUPACN-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1c(CN)sc2ccccc12
InChIInChI=1S/C16H24N2S2/c1-4-12(11-19-3)18(2)10-14-13-7-5-6-8-15(13)20-16(14)9-17/h5-8,12H,4,9-11,17H2,1-3H3
InChIKeyPBEBBZWQDGHUQA-UHFFFAOYSA-N
MW308.52 g/mol
LogP3.93
Rot. Bonds7

About N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine

N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 115987779) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID115987779
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC NameN-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1c(CN)sc2ccccc12
InChIInChI=1S/C16H24N2S2/c1-4-12(11-19-3)18(2)10-14-13-7-5-6-8-15(13)20-16(14)9-17/h5-8,12H,4,9-11,17H2,1-3H3
InChIKeyPBEBBZWQDGHUQA-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methylpentan-3-amine
CID 62433366
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethylbutan-1-amine
CID 62424421
3-[[methyl(pentan-3-yl)amino]methyl]-1-benzothiophene-2-carbohydrazide
CID 63574249
N-[[2-(2-aminoethyl)phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112661017
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 62418991
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 79490617
3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112657608
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine
CID 82753721
[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 66274453
2-[[2-(aminomethyl)-1-benzothiophen-3-yl]methoxy]-N,N-diethylethanamine
CID 62459329
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 112659849
(3-methyl-1-benzothiophen-2-yl)methanamine
CID 67504872

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine (CID 115987779) is N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)Cc1c(CN)sc2ccccc12.
What is the InChIKey of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is PBEBBZWQDGHUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-4-12(11-19-3)18(2)10-14-13-7-5-6-8-15(13)20-16(14)9-17/h5-8,12H,4,9-11,17H2,1-3H3.
What are the key properties of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 308.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115987779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).