2-(1-benzothiophen-3-yl)ethyl-methylcyanamide

C12H12N2S — CID 117043578

IUPAC2-(1-benzothiophen-3-yl)ethyl-methylcyanamide
SMILESCN(C#N)CCc1csc2ccccc12
InChIInChI=1S/C12H12N2S/c1-14(9-13)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8H,6-7H2,1H3
InChIKeyJLJJNSMEIMVWPZ-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.86
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide

2-(1-benzothiophen-3-yl)ethyl-methylcyanamide (PubChem CID 117043578) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)ethyl-methylcyanamide
PubChem CID117043578
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-(1-benzothiophen-3-yl)ethyl-methylcyanamide
SMILESCN(C#N)CCc1csc2ccccc12
InChIInChI=1S/C12H12N2S/c1-14(9-13)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8H,6-7H2,1H3
InChIKeyJLJJNSMEIMVWPZ-UHFFFAOYSA-N
XLogP2.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
CID 115172721
1-N-[2-(1-benzothiophen-3-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136311
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile
CID 115129637
1-benzothiophen-3-yl(methyl)cyanamide
CID 117043270
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile
CID 63744842
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116847650
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
3-(4-chlorobutyl)-1-benzothiophene
CID 64513988

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide (CID 117043578) is 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide is CN(C#N)CCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide?
The InChIKey is JLJJNSMEIMVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-14(9-13)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide?
2-(1-benzothiophen-3-yl)ethyl-methylcyanamide has a molecular weight of 216.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)ethyl-methylcyanamide is sourced from PubChem (CID 117043578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).