2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile

C12H16N2S — CID 66226303

IUPAC2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
SMILESCC(CN)CSCc1ccccc1C#N
InChIInChI=1S/C12H16N2S/c1-10(6-13)8-15-9-12-5-3-2-4-11(12)7-14/h2-5,10H,6,8-9,13H2,1H3
InChIKeyBNMALNACZGBXAS-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.39
Rot. Bonds5

About 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile

2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile (PubChem CID 66226303) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
PubChem CID66226303
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
SMILESCC(CN)CSCc1ccccc1C#N
InChIInChI=1S/C12H16N2S/c1-10(6-13)8-15-9-12-5-3-2-4-11(12)7-14/h2-5,10H,6,8-9,13H2,1H3
InChIKeyBNMALNACZGBXAS-UHFFFAOYSA-N
XLogP2.39
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 66225641
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526
2-methyl-3-(naphthalen-1-ylmethylsulfanyl)propan-1-amine
CID 66225193
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
2-(cyanomethylsulfanylmethyl)benzonitrile
CID 82178139
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
2-(2-methylprop-2-enylsulfanylmethyl)benzonitrile
CID 82178449
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
CID 71628583
CID 143152957
CID 143152957
2-(disulfanylmethyl)benzonitrile
CID 129166885
2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
CID 24691574

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile (CID 66226303) is 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile is CC(CN)CSCc1ccccc1C#N.
What is the InChIKey of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
The InChIKey is BNMALNACZGBXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-10(6-13)8-15-9-12-5-3-2-4-11(12)7-14/h2-5,10H,6,8-9,13H2,1H3.
What are the key properties of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile?
2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile has a molecular weight of 220.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 66226303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).