1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile

C15H16N2S — CID 116958720

IUPAC1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile
SMILESCNC(c1csc2ccccc12)C1(C#N)CCC1
InChIInChI=1S/C15H16N2S/c1-17-14(15(10-16)7-4-8-15)12-9-18-13-6-3-2-5-11(12)13/h2-3,5-6,9,14,17H,4,7-8H2,1H3
InChIKeyKQLWOQZBSXWZTP-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.86
Rot. Bonds3

About 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile

1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile (PubChem CID 116958720) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile
PubChem CID116958720
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile
SMILESCNC(c1csc2ccccc12)C1(C#N)CCC1
InChIInChI=1S/C15H16N2S/c1-17-14(15(10-16)7-4-8-15)12-9-18-13-6-3-2-5-11(12)13/h2-3,5-6,9,14,17H,4,7-8H2,1H3
InChIKeyKQLWOQZBSXWZTP-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methylamino(phenyl)methyl]cyclobutane-1-carbonitrile
CID 116958624
2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile
CID 116960619
1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136460
1-[methylamino-(3-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116958707
1-(1-benzothiophen-3-yl)-1-cyclohexyl-N-methylmethanamine
CID 43485797
3-(1-benzothiophen-3-yl)-3-(methylamino)propan-1-ol
CID 116952885
2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile
CID 62699836
1-(1-benzothiophen-3-yl)-2-cyclobutyl-N-methylethanamine
CID 115863679
1-(1-benzothiophen-3-yl)-N-methyl-1-(2-methylcyclopentyl)methanamine
CID 107177277
3-[chloro-(1-methylcyclohexyl)methyl]-1-benzothiophene
CID 106828447
(1R)-1-(1-benzothiophen-3-yl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]methanamine
CID 98219426
1-(1-benzothiophen-3-yl)-2-cyclohexyl-N-methylethanamine
CID 43485761

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile (CID 116958720) is 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile is CNC(c1csc2ccccc12)C1(C#N)CCC1.
What is the InChIKey of 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is KQLWOQZBSXWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-17-14(15(10-16)7-4-8-15)12-9-18-13-6-3-2-5-11(12)13/h2-3,5-6,9,14,17H,4,7-8H2,1H3.
What are the key properties of 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116958720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).