2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C10H12N2S — CID 826484

IUPAC2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCNc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C10H12N2S/c1-12-10-8(6-11)7-4-2-3-5-9(7)13-10/h12H,2-5H2,1H3
InChIKeyAMUJRKVEFOBIIQ-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.54
Rot. Bonds1

About 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 826484) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID826484
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCNc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C10H12N2S/c1-12-10-8(6-11)7-4-2-3-5-9(7)13-10/h12H,2-5H2,1H3
InChIKeyAMUJRKVEFOBIIQ-UHFFFAOYSA-N
XLogP2.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 826484) is 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CNc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is AMUJRKVEFOBIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-12-10-8(6-11)7-4-2-3-5-9(7)13-10/h12H,2-5H2,1H3.
What are the key properties of 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 192.29 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 826484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).