[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate

C18H15BrN2OS — CID 155677963

IUPAC[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate
SMILESCC(=O)N(Cc1ccccc1Br)/C(=C/SC#N)c1ccccc1
InChIInChI=1S/C18H15BrN2OS/c1-14(22)21(11-16-9-5-6-10-17(16)19)18(12-23-13-20)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3/b18-12+
InChIKeyRKQSKJNRCKACKO-LDADJPATSA-N
MW387.30 g/mol
LogP5.01
Rot. Bonds5

About [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate

[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate (PubChem CID 155677963) has the molecular formula C18H15BrN2OS and a molecular weight of 387.30 g/mol. Its IUPAC name is [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate.

Molecular Properties

Compound Name[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate
PubChem CID155677963
Molecular FormulaC18H15BrN2OS
Molecular Weight387.30 g/mol
Exact Mass386.01
IUPAC Name[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate
SMILESCC(=O)N(Cc1ccccc1Br)/C(=C/SC#N)c1ccccc1
InChIInChI=1S/C18H15BrN2OS/c1-14(22)21(11-16-9-5-6-10-17(16)19)18(12-23-13-20)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3/b18-12+
InChIKeyRKQSKJNRCKACKO-LDADJPATSA-N
XLogP5.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.01
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-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate
CID 175070427
[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate
CID 175069301
[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate
CID 175347019
methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate
CID 71533414
[(E)-2-[acetyl(benzyl)amino]-2-phenylethenyl] selenocyanate
CID 155677965
N-[(2-bromophenyl)methyl]-N-cyano-4-methylbenzamide
CID 171476731
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
CID 55319343
6-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 61420530
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 77006236
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate?
The IUPAC name of [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate (CID 155677963) is [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate.
What is the SMILES notation for [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate?
The canonical SMILES for [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate is CC(=O)N(Cc1ccccc1Br)/C(=C/SC#N)c1ccccc1.
What is the InChIKey of [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate?
The InChIKey is RKQSKJNRCKACKO-LDADJPATSA-N. The full InChI is InChI=1S/C18H15BrN2OS/c1-14(22)21(11-16-9-5-6-10-17(16)19)18(12-23-13-20)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3/b18-12+.
What are the key properties of [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate?
[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate has a molecular weight of 387.30 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate is sourced from PubChem (CID 155677963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).