N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine

C13H16N2O2S — CID 117177765

IUPACN-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine
SMILESNCc1ccc2c(c1)S(=O)(=O)C=C2CNC1CC1
InChIInChI=1S/C13H16N2O2S/c14-6-9-1-4-12-10(7-15-11-2-3-11)8-18(16,17)13(12)5-9/h1,4-5,8,11,15H,2-3,6-7,14H2
InChIKeyMITVWQIABVGYQF-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.03
Rot. Bonds4

About N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine

N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine (PubChem CID 117177765) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine
PubChem CID117177765
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine
SMILESNCc1ccc2c(c1)S(=O)(=O)C=C2CNC1CC1
InChIInChI=1S/C13H16N2O2S/c14-6-9-1-4-12-10(7-15-11-2-3-11)8-18(16,17)13(12)5-9/h1,4-5,8,11,15H,2-3,6-7,14H2
InChIKeyMITVWQIABVGYQF-UHFFFAOYSA-N
XLogP1.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.03
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]cyclopentanamine
CID 117177767
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177811
N-[[4-(aminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 115213157
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 117170743
N-[[6-(aminomethyl)-1-propan-2-ylindol-3-yl]methyl]cyclopropanamine
CID 117178730
N-[[4-(4-fluoro-2-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481803
N-[[6-(aminomethyl)-1-propan-2-ylindol-2-yl]methyl]cyclopentanamine
CID 117180455
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387
N-[[4-(2-fluorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66480229
N-[[4-(2,4-difluoro-5-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 79735800
N-[[6-(aminomethyl)-1-methylindol-3-yl]methyl]cyclopentanamine
CID 117178236
N-[[3-fluoro-4-(3-methyl-4-pyridinyl)phenyl]methyl]cyclopropanamine
CID 81448066

Frequently Asked Questions

What is the IUPAC name of N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine (CID 117177765) is N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine is NCc1ccc2c(c1)S(=O)(=O)C=C2CNC1CC1.
What is the InChIKey of N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine?
The InChIKey is MITVWQIABVGYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-6-9-1-4-12-10(7-15-11-2-3-11)8-18(16,17)13(12)5-9/h1,4-5,8,11,15H,2-3,6-7,14H2.
What are the key properties of N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine?
N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine has a molecular weight of 264.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 117177765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).