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

C24H18N4OS — CID 108840458

IUPAC[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H18N4OS/c25-15-20(16-27-21-11-13-22(14-12-21)30-17-26)24(29)28-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,23,27H,(H,28,29)/b20-16-
InChIKeyRUMXPKWGXLXQTC-SILNSSARSA-N
MW410.50 g/mol
LogP4.98
Rot. Bonds7

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

[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (PubChem CID 108840458) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
PubChem CID108840458
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC Name[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H18N4OS/c25-15-20(16-27-21-11-13-22(14-12-21)30-17-26)24(29)28-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,23,27H,(H,28,29)/b20-16-
InChIKeyRUMXPKWGXLXQTC-SILNSSARSA-N
XLogP4.98
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.98
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-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate with MolForge

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Related Compounds

(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108815890
[4-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108817380
(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108840562
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108840387
(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489
(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108840461
[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108856432
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108840370
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
CID 108840497

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (CID 108840458) is [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is N#CSc1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The InChIKey is RUMXPKWGXLXQTC-SILNSSARSA-N. The full InChI is InChI=1S/C24H18N4OS/c25-15-20(16-27-21-11-13-22(14-12-21)30-17-26)24(29)28-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,23,27H,(H,28,29)/b20-16-.
What are the key properties of [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate has a molecular weight of 410.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108840458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).