[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine

C10H12N2O2S — CID 117174404

IUPAC[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
SMILESNCC1=CS(=O)(=O)c2ccc(CN)cc21
InChIInChI=1S/C10H12N2O2S/c11-4-7-1-2-10-9(3-7)8(5-12)6-15(10,13)14/h1-3,6H,4-5,11-12H2
InChIKeyBOPGDSINHFZCRQ-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.23
Rot. Bonds2

About [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine

[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine (PubChem CID 117174404) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
PubChem CID117174404
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
SMILESNCC1=CS(=O)(=O)c2ccc(CN)cc21
InChIInChI=1S/C10H12N2O2S/c11-4-7-1-2-10-9(3-7)8(5-12)6-15(10,13)14/h1-3,6H,4-5,11-12H2
InChIKeyBOPGDSINHFZCRQ-UHFFFAOYSA-N
XLogP0.23
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine
CID 117177765
[3-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-yl]methanamine
CID 117177788
N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopentanamine
CID 117177767
[6-(aminomethyl)naphthalen-2-yl]methanamine
CID 67748708
6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 12921368
5-(aminomethyl)-2-methylisoindole-1,3-dione
CID 82404123
2-(3-methyl-1,1-dioxo-1-benzothiophen-6-yl)acetaldehyde
CID 117204940
(3,4-diphenylphenyl)methanamine
CID 174401792
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117120895
[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
CID 117170557
[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol
CID 117179516

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
The IUPAC name of [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine (CID 117174404) is [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine is NCC1=CS(=O)(=O)c2ccc(CN)cc21.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
The InChIKey is BOPGDSINHFZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c11-4-7-1-2-10-9(3-7)8(5-12)6-15(10,13)14/h1-3,6H,4-5,11-12H2.
What are the key properties of [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine has a molecular weight of 224.28 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine is sourced from PubChem (CID 117174404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).