2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile

C18H20N2S — CID 116693299

IUPAC2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
SMILESCc1cccc(CSCCC(N)(C#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2S/c1-15-6-5-7-16(12-15)13-21-11-10-18(20,14-19)17-8-3-2-4-9-17/h2-9,12H,10-11,13,20H2,1H3
InChIKeyPWCNHKVAWLOGPJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.00
Rot. Bonds6

About 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile

2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile (PubChem CID 116693299) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
PubChem CID116693299
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
SMILESCc1cccc(CSCCC(N)(C#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2S/c1-15-6-5-7-16(12-15)13-21-11-10-18(20,14-19)17-8-3-2-4-9-17/h2-9,12H,10-11,13,20H2,1H3
InChIKeyPWCNHKVAWLOGPJ-UHFFFAOYSA-N
XLogP4.00
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 114791605
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
2-(cyclopropylamino)-2-methyl-4-[(3-methylphenyl)methylsulfanyl]butanenitrile
CID 62765559
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
CID 116693277
2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231878
2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
CID 116693340
2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 62766585
3-[(3-methylphenyl)methylsulfanyl]-2-phenylpropan-1-amine
CID 64538465
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
2-amino-2-phenyl-4-pyridin-2-ylsulfanylbutanenitrile
CID 116693137
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile
CID 116692734
[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile (CID 116693299) is 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile is Cc1cccc(CSCCC(N)(C#N)c2ccccc2)c1.
What is the InChIKey of 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile?
The InChIKey is PWCNHKVAWLOGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-15-6-5-7-16(12-15)13-21-11-10-18(20,14-19)17-8-3-2-4-9-17/h2-9,12H,10-11,13,20H2,1H3.
What are the key properties of 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile?
2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile has a molecular weight of 296.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile is sourced from PubChem (CID 116693299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).