2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile

C16H15ClN2S — CID 103289496

IUPAC2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
SMILESN#CC(N)(CSCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClN2S/c17-15-9-5-4-6-13(15)10-20-12-16(19,11-18)14-7-2-1-3-8-14/h1-9H,10,12,19H2
InChIKeyQFXMMWNWBFZBBE-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.95
Rot. Bonds5

About 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile

2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile (PubChem CID 103289496) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
PubChem CID103289496
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
SMILESN#CC(N)(CSCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClN2S/c17-15-9-5-4-6-13(15)10-20-12-16(19,11-18)14-7-2-1-3-8-14/h1-9H,10,12,19H2
InChIKeyQFXMMWNWBFZBBE-UHFFFAOYSA-N
XLogP3.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 114791605
2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol
CID 103291417
5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 103289485
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 116693299
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanamide
CID 103289753
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol
CID 103291424
5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805548
3-[2-[(2-chlorophenyl)methylsulfanylmethyl]thiophen-3-yl]prop-2-yn-1-amine
CID 103289404
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile (CID 103289496) is 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile is N#CC(N)(CSCc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile?
The InChIKey is QFXMMWNWBFZBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-15-9-5-4-6-13(15)10-20-12-16(19,11-18)14-7-2-1-3-8-14/h1-9H,10,12,19H2.
What are the key properties of 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile?
2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile has a molecular weight of 302.83 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 103289496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).