2-(1-benzothiophen-3-ylmethylamino)acetonitrile

C11H10N2S — CID 115131048

IUPAC2-(1-benzothiophen-3-ylmethylamino)acetonitrile
SMILESN#CCNCc1csc2ccccc12
InChIInChI=1S/C11H10N2S/c12-5-6-13-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8,13H,6-7H2
InChIKeyWUQIMSSCXABBPT-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.51
Rot. Bonds3

About 2-(1-benzothiophen-3-ylmethylamino)acetonitrile

2-(1-benzothiophen-3-ylmethylamino)acetonitrile (PubChem CID 115131048) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylamino)acetonitrile
PubChem CID115131048
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name2-(1-benzothiophen-3-ylmethylamino)acetonitrile
SMILESN#CCNCc1csc2ccccc12
InChIInChI=1S/C11H10N2S/c12-5-6-13-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8,13H,6-7H2
InChIKeyWUQIMSSCXABBPT-UHFFFAOYSA-N
XLogP2.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162
N-(1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 60704248
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile
CID 60981341
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
N-(1-benzothiophen-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 60704292
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944902
N-(1-benzothiophen-3-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60705007

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)acetonitrile?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylamino)acetonitrile (CID 115131048) is 2-(1-benzothiophen-3-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylamino)acetonitrile is N#CCNCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylamino)acetonitrile?
The InChIKey is WUQIMSSCXABBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c12-5-6-13-7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8,13H,6-7H2.
What are the key properties of 2-(1-benzothiophen-3-ylmethylamino)acetonitrile?
2-(1-benzothiophen-3-ylmethylamino)acetonitrile has a molecular weight of 202.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylamino)acetonitrile is sourced from PubChem (CID 115131048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).