8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile

C17H16N2S — CID 155511359

IUPAC8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile
SMILESCC(C)CNc1ccc2cc(C#N)c3sccc3c2c1
InChIInChI=1S/C17H16N2S/c1-11(2)10-19-14-4-3-12-7-13(9-18)17-15(5-6-20-17)16(12)8-14/h3-8,11,19H,10H2,1-2H3
InChIKeyWGAGCRHBZMFFCF-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.99
Rot. Bonds3

About 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile

8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile (PubChem CID 155511359) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile.

Molecular Properties

Compound Name8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile
PubChem CID155511359
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile
SMILESCC(C)CNc1ccc2cc(C#N)c3sccc3c2c1
InChIInChI=1S/C17H16N2S/c1-11(2)10-19-14-4-3-12-7-13(9-18)17-15(5-6-20-17)16(12)8-14/h3-8,11,19H,10H2,1-2H3
InChIKeyWGAGCRHBZMFFCF-UHFFFAOYSA-N
XLogP4.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile?
The IUPAC name of 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile (CID 155511359) is 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile.
What is the SMILES notation for 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile?
The canonical SMILES for 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile is CC(C)CNc1ccc2cc(C#N)c3sccc3c2c1.
What is the InChIKey of 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile?
The InChIKey is WGAGCRHBZMFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11(2)10-19-14-4-3-12-7-13(9-18)17-15(5-6-20-17)16(12)8-14/h3-8,11,19H,10H2,1-2H3.
What are the key properties of 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile?
8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile is sourced from PubChem (CID 155511359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).