2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile

C15H14N2S — CID 29016369

IUPAC2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
SMILESCC1(C)Cc2sc(N)c(C#N)c2-c2ccccc21
InChIInChI=1S/C15H14N2S/c1-15(2)7-12-13(10(8-16)14(17)18-12)9-5-3-4-6-11(9)15/h3-6H,7,17H2,1-2H3
InChIKeyJDKPWNWMSQBJCV-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.70
Rot. Bonds

About 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile

2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile (PubChem CID 29016369) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile.

Molecular Properties

Compound Name2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
PubChem CID29016369
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile
SMILESCC1(C)Cc2sc(N)c(C#N)c2-c2ccccc21
InChIInChI=1S/C15H14N2S/c1-15(2)7-12-13(10(8-16)14(17)18-12)9-5-3-4-6-11(9)15/h3-6H,7,17H2,1-2H3
InChIKeyJDKPWNWMSQBJCV-UHFFFAOYSA-N
XLogP3.70
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-1-cyanoindeno[2,1-b]thiophen-4-ylidene)propanedinitrile
CID 102383190
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
2-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carbonitrile
CID 130239743
1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile
CID 2842471
2-amino-7,7-dimethyl-4-[(4-methylanilino)methylidene]-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170668
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 70988037
9,9-dimethylfluorene-4-carbonitrile
CID 67375715
2-amino-4-[(4-chloroanilino)methylidene]-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170669
1-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)cyclopentan-1-amine
CID 61337290
2-amino-4-(ethoxymethylidene)-7,7-dimethyl-5-oxo-6H-1-benzothiophene-3-carbonitrile
CID 146170627
2-amino-4-(2,4-dimethylphenyl)-5-methylthiophene-3-carbonitrile
CID 82028197
2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 620210

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile?
The IUPAC name of 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile (CID 29016369) is 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile.
What is the SMILES notation for 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile?
The canonical SMILES for 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile is CC1(C)Cc2sc(N)c(C#N)c2-c2ccccc21.
What is the InChIKey of 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile?
The InChIKey is JDKPWNWMSQBJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-15(2)7-12-13(10(8-16)14(17)18-12)9-5-3-4-6-11(9)15/h3-6H,7,17H2,1-2H3.
What are the key properties of 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile?
2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,5-dimethyl-4H-benzo[e][1]benzothiole-1-carbonitrile is sourced from PubChem (CID 29016369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).