[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate

C18H15ClN2OS — CID 175069301

IUPAC[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate
SMILESCC(=O)N(Cc1ccccc1)C(=CSC#N)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2OS/c1-14(22)21(11-15-5-3-2-4-6-15)18(12-23-13-20)16-7-9-17(19)10-8-16/h2-10,12H,11H2,1H3
InChIKeyOHHRUIFCIKFDRV-UHFFFAOYSA-N
MW342.85 g/mol
LogP4.90
Rot. Bonds5

About [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate

[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate (PubChem CID 175069301) has the molecular formula C18H15ClN2OS and a molecular weight of 342.85 g/mol. Its IUPAC name is [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate.

Molecular Properties

Compound Name[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate
PubChem CID175069301
Molecular FormulaC18H15ClN2OS
Molecular Weight342.85 g/mol
Exact Mass342.06
IUPAC Name[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate
SMILESCC(=O)N(Cc1ccccc1)C(=CSC#N)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2OS/c1-14(22)21(11-15-5-3-2-4-6-15)18(12-23-13-20)16-7-9-17(19)10-8-16/h2-10,12H,11H2,1H3
InChIKeyOHHRUIFCIKFDRV-UHFFFAOYSA-N
XLogP4.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate
CID 175347019
[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate
CID 155677963
[2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate
CID 175070427
[(E)-2-[acetyl(benzyl)amino]-2-phenylethenyl] selenocyanate
CID 155677965
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
N-benzyl-N-[(Z)-1-naphthalen-2-yl-2-phenylethenyl]acetamide
CID 102487066
N-benzyl-N-[(1Z)-3-methyl-1-phenylbuta-1,3-dien-2-yl]acetamide
CID 89172718
(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
N-benzyl-N-[1-(4-nitrophenyl)ethenyl]acetamide
CID 176893369
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate?
The IUPAC name of [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate (CID 175069301) is [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate.
What is the SMILES notation for [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate?
The canonical SMILES for [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate is CC(=O)N(Cc1ccccc1)C(=CSC#N)c1ccc(Cl)cc1.
What is the InChIKey of [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate?
The InChIKey is OHHRUIFCIKFDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS/c1-14(22)21(11-15-5-3-2-4-6-15)18(12-23-13-20)16-7-9-17(19)10-8-16/h2-10,12H,11H2,1H3.
What are the key properties of [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate?
[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate has a molecular weight of 342.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate is sourced from PubChem (CID 175069301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).