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

C19H14N4O2S — CID 108856432

IUPAC[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C19H14N4O2S/c1-13(24)14-2-4-17(5-3-14)23-19(25)15(10-20)11-22-16-6-8-18(9-7-16)26-12-21/h2-9,11,22H,1H3,(H,23,25)/b15-11-
InChIKeyRMKDFYPCAUNQAW-PTNGSMBKSA-N
MW362.41 g/mol
LogP3.92
Rot. Bonds6

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

[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (PubChem CID 108856432) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
PubChem CID108856432
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C19H14N4O2S/c1-13(24)14-2-4-17(5-3-14)23-19(25)15(10-20)11-22-16-6-8-18(9-7-16)26-12-21/h2-9,11,22H,1H3,(H,23,25)/b15-11-
InChIKeyRMKDFYPCAUNQAW-PTNGSMBKSA-N
XLogP3.92
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108815890
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108856416
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (CID 108856432) is [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is CC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1.
What is the InChIKey of [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The InChIKey is RMKDFYPCAUNQAW-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-13(24)14-2-4-17(5-3-14)23-19(25)15(10-20)11-22-16-6-8-18(9-7-16)26-12-21/h2-9,11,22H,1H3,(H,23,25)/b15-11-.
What are the key properties of [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate has a molecular weight of 362.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108856432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).