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

C18H20N4OS — CID 108830419

IUPAC[4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCN(C(=O)/C(C#N)=C\Nc1ccc(SC#N)cc1)C1CCCCC1
InChIInChI=1S/C18H20N4OS/c1-22(16-5-3-2-4-6-16)18(23)14(11-19)12-21-15-7-9-17(10-8-15)24-13-20/h7-10,12,16,21H,2-6H2,1H3/b14-12-
InChIKeyUMLPFWRGNKBTKU-OWBHPGMISA-N
MW340.45 g/mol
LogP3.87
Rot. Bonds5

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

[4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (PubChem CID 108830419) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
PubChem CID108830419
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name[4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
SMILESCN(C(=O)/C(C#N)=C\Nc1ccc(SC#N)cc1)C1CCCCC1
InChIInChI=1S/C18H20N4OS/c1-22(16-5-3-2-4-6-16)18(23)14(11-19)12-21-15-7-9-17(10-8-15)24-13-20/h7-10,12,16,21H,2-6H2,1H3/b14-12-
InChIKeyUMLPFWRGNKBTKU-OWBHPGMISA-N
XLogP3.87
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
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)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate with MolForge

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Related Compounds

(Z)-3-(4-aminoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830212
(Z)-2-cyano-N-cyclohexyl-3-(4-iodoanilino)-N-methylprop-2-enamide
CID 108830485
(Z)-2-cyano-N-cyclohexyl-3-(4-ethylanilino)-N-methylprop-2-enamide
CID 108830370
(Z)-2-cyano-N-cyclohexyl-3-(1H-indazol-6-ylamino)-N-methylprop-2-enamide
CID 108830446
(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830481
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide
CID 108830307
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)-N-methylprop-2-enamide
CID 108830473
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422
(Z)-2-cyano-N-cyclohexyl-3-(4-hydroxy-2-methylanilino)-N-methylprop-2-enamide
CID 108830280
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830541
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830512

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate (CID 108830419) is [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is CN(C(=O)/C(C#N)=C\Nc1ccc(SC#N)cc1)C1CCCCC1.
What is the InChIKey of [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
The InChIKey is UMLPFWRGNKBTKU-OWBHPGMISA-N. The full InChI is InChI=1S/C18H20N4OS/c1-22(16-5-3-2-4-6-16)18(23)14(11-19)12-21-15-7-9-17(10-8-15)24-13-20/h7-10,12,16,21H,2-6H2,1H3/b14-12-.
What are the key properties of [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate?
[4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate has a molecular weight of 340.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108830419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).