2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C10H12N2S — CID 591744

IUPAC2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3
InChIKeyVDMBPDMXBJUYMB-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.33
Rot. Bonds

About 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 591744) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID591744
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3
InChIKeyVDMBPDMXBJUYMB-UHFFFAOYSA-N
XLogP2.33
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 591744) is 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is VDMBPDMXBJUYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3.
What are the key properties of 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 192.29 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 591744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).