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

C21H20N4OS — CID 108828193

IUPAC[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C21H20N4OS/c1-2-3-4-16-5-7-19(8-6-16)25-21(26)17(13-22)14-24-18-9-11-20(12-10-18)27-15-23/h5-12,14,24H,2-4H2,1H3,(H,25,26)/b17-14-
InChIKeyWZECQKOBANCDID-VKAVYKQESA-N
MW376.49 g/mol
LogP5.06
Rot. Bonds8

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

[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (PubChem CID 108828193) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
PubChem CID108828193
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C21H20N4OS/c1-2-3-4-16-5-7-19(8-6-16)25-21(26)17(13-22)14-24-18-9-11-20(12-10-18)27-15-23/h5-12,14,24H,2-4H2,1H3,(H,25,26)/b17-14-
InChIKeyWZECQKOBANCDID-VKAVYKQESA-N
XLogP5.06
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.06
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'}

Analyze [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
[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
[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108815890
(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858490
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828332
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-N-(4-butylphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108828093
(Z)-N-(4-butylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108828196

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (CID 108828193) is [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is CCCCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1.
What is the InChIKey of [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The InChIKey is WZECQKOBANCDID-VKAVYKQESA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-3-4-16-5-7-19(8-6-16)25-21(26)17(13-22)14-24-18-9-11-20(12-10-18)27-15-23/h5-12,14,24H,2-4H2,1H3,(H,25,26)/b17-14-.
What are the key properties of [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate has a molecular weight of 376.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108828193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).