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

C18H14N4OS — CID 108817380

IUPAC[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C18H14N4OS/c1-13-2-4-16(5-3-13)22-18(23)14(10-19)11-21-15-6-8-17(9-7-15)24-12-20/h2-9,11,21H,1H3,(H,22,23)/b14-11-
InChIKeyDOLVZVUAHJPLHY-KAMYIIQDSA-N
MW334.40 g/mol
LogP4.03
Rot. Bonds5

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

[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (PubChem CID 108817380) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
PubChem CID108817380
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1
InChIInChI=1S/C18H14N4OS/c1-13-2-4-16(5-3-13)22-18(23)14(10-19)11-21-15-6-8-17(9-7-15)24-12-20/h2-9,11,21H,1H3,(H,22,23)/b14-11-
InChIKeyDOLVZVUAHJPLHY-KAMYIIQDSA-N
XLogP4.03
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.03
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)-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)-2-cyano-3-(4-cyanoanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817306
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817414
[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108840458
(Z)-2-cyano-3-(cyclopropylamino)-N-(4-methylphenyl)prop-2-enamide
CID 108817434
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108818847
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (CID 108817380) is [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is Cc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(SC#N)cc2)cc1.
What is the InChIKey of [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The InChIKey is DOLVZVUAHJPLHY-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-13-2-4-16(5-3-13)22-18(23)14(10-19)11-21-15-6-8-17(9-7-15)24-12-20/h2-9,11,21H,1H3,(H,22,23)/b14-11-.
What are the key properties of [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate has a molecular weight of 334.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108817380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).