3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile

C13H16N2S — CID 61419266

IUPAC3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCCSCC1
InChIInChI=1S/C13H16N2S/c1-11-9-12(10-14)3-4-13(11)15-5-2-7-16-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyQLGXEVXFONYPMA-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.81
Rot. Bonds1

About 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile

3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile (PubChem CID 61419266) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
PubChem CID61419266
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCCSCC1
InChIInChI=1S/C13H16N2S/c1-11-9-12(10-14)3-4-13(11)15-5-2-7-16-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyQLGXEVXFONYPMA-UHFFFAOYSA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
3-amino-4-(1,4-thiazepan-4-yl)benzonitrile
CID 61419128
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile
CID 166813597
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbenzonitrile
CID 162368223
4-(2,3-dimethylpiperidin-1-yl)-3-methylbenzonitrile
CID 55040279
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile (CID 61419266) is 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile is Cc1cc(C#N)ccc1N1CCCSCC1.
What is the InChIKey of 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is QLGXEVXFONYPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-11-9-12(10-14)3-4-13(11)15-5-2-7-16-8-6-15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile?
3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 232.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 61419266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).