[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate

C16H14N2OS — CID 135051211

IUPAC[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
SMILESN#CSC(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c17-12-20-15(14-9-5-2-6-10-14)16(19)18-11-13-7-3-1-4-8-13/h1-10,15H,11H2,(H,18,19)
InChIKeyDVJQRLWBJKCRGT-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.26
Rot. Bonds5

About [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate

[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate (PubChem CID 135051211) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
PubChem CID135051211
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
SMILESN#CSC(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c17-12-20-15(14-9-5-2-6-10-14)16(19)18-11-13-7-3-1-4-8-13/h1-10,15H,11H2,(H,18,19)
InChIKeyDVJQRLWBJKCRGT-UHFFFAOYSA-N
XLogP3.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
(2S)-N-benzyl-2-phenyl-2-(2H-tetrazol-5-ylsulfanyl)acetamide
CID 124506736
2-cyano-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 62878754
N-benzyl-2-methylpropanamide;methane
CID 160760567
N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide
CID 10270331
2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4230015
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
N-benzyl-2-(benzylamino)-2-phenylacetamide
CID 3577871
N'-benzyl-2-phenylpropanediamide
CID 57080466
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 58739847
N-benzyl-2-cyanopent-4-enamide
CID 70405767

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate?
The IUPAC name of [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate (CID 135051211) is [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate.
What is the SMILES notation for [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate?
The canonical SMILES for [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate is N#CSC(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate?
The InChIKey is DVJQRLWBJKCRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-12-20-15(14-9-5-2-6-10-14)16(19)18-11-13-7-3-1-4-8-13/h1-10,15H,11H2,(H,18,19).
What are the key properties of [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate?
[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate has a molecular weight of 282.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate is sourced from PubChem (CID 135051211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).