[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate

C17H11BrN4OS — CID 108815890

IUPAC[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H11BrN4OS/c18-13-1-3-15(4-2-13)22-17(23)12(9-19)10-21-14-5-7-16(8-6-14)24-11-20/h1-8,10,21H,(H,22,23)/b12-10-
InChIKeyCFNSBANQBFWCKV-BENRWUELSA-N
MW399.27 g/mol
LogP4.48
Rot. Bonds5

About [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate

[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (PubChem CID 108815890) has the molecular formula C17H11BrN4OS and a molecular weight of 399.27 g/mol. Its IUPAC name is [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
PubChem CID108815890
Molecular FormulaC17H11BrN4OS
Molecular Weight399.27 g/mol
Exact Mass397.98
IUPAC Name[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H11BrN4OS/c18-13-1-3-15(4-2-13)22-17(23)12(9-19)10-21-14-5-7-16(8-6-14)24-11-20/h1-8,10,21H,(H,22,23)/b12-10-
InChIKeyCFNSBANQBFWCKV-BENRWUELSA-N
XLogP4.48
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108817380
[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108856432
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108840458
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (CID 108815890) is [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is N#CSc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The InChIKey is CFNSBANQBFWCKV-BENRWUELSA-N. The full InChI is InChI=1S/C17H11BrN4OS/c18-13-1-3-15(4-2-13)22-17(23)12(9-19)10-21-14-5-7-16(8-6-14)24-11-20/h1-8,10,21H,(H,22,23)/b12-10-.
What are the key properties of [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate has a molecular weight of 399.27 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108815890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).