ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate

C25H28N2O3S — CID 1340990

IUPACethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)C2=C(NCc3ccccc3)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C25H28N2O3S/c1-4-30-24(29)18-10-12-19(13-11-18)27-23(31)22-20(14-25(2,3)15-21(22)28)26-16-17-8-6-5-7-9-17/h5-13,26H,4,14-16H2,1-3H3,(H,27,31)
InChIKeyUACGHASZPFYBLQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.04
Rot. Bonds7

About ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate

ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate (PubChem CID 1340990) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
PubChem CID1340990
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Nameethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)C2=C(NCc3ccccc3)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C25H28N2O3S/c1-4-30-24(29)18-10-12-19(13-11-18)27-23(31)22-20(14-25(2,3)15-21(22)28)26-16-17-8-6-5-7-9-17/h5-13,26H,4,14-16H2,1-3H3,(H,27,31)
InChIKeyUACGHASZPFYBLQ-UHFFFAOYSA-N
XLogP5.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate
CID 10904349
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607322
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-ylmethylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613208
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 4-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110426669
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate (CID 1340990) is ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)C2=C(NCc3ccccc3)CC(C)(C)CC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate?
The InChIKey is UACGHASZPFYBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-4-30-24(29)18-10-12-19(13-11-18)27-23(31)22-20(14-25(2,3)15-21(22)28)26-16-17-8-6-5-7-9-17/h5-13,26H,4,14-16H2,1-3H3,(H,27,31).
What are the key properties of ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate?
ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate has a molecular weight of 436.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 1340990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).