5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile

C12H16N2S — CID 107747815

IUPAC5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
SMILESCC(C)C(C)Sc1ccc(N)cc1C#N
InChIInChI=1S/C12H16N2S/c1-8(2)9(3)15-12-5-4-11(14)6-10(12)7-13/h4-6,8-9H,14H2,1-3H3
InChIKeyDOUBCGVXKIFLCN-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.28
Rot. Bonds3

About 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile

5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile (PubChem CID 107747815) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
PubChem CID107747815
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
SMILESCC(C)C(C)Sc1ccc(N)cc1C#N
InChIInChI=1S/C12H16N2S/c1-8(2)9(3)15-12-5-4-11(14)6-10(12)7-13/h4-6,8-9H,14H2,1-3H3
InChIKeyDOUBCGVXKIFLCN-UHFFFAOYSA-N
XLogP3.28
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
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5-amino-2-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
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5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile (CID 107747815) is 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile is CC(C)C(C)Sc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
The InChIKey is DOUBCGVXKIFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-8(2)9(3)15-12-5-4-11(14)6-10(12)7-13/h4-6,8-9H,14H2,1-3H3.
What are the key properties of 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile?
5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107747815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).