3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide

C23H25N3O5S — CID 4933224

IUPAC3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-29-19-9-7-16(15-20(19)30-2)8-10-21(27)25-23(32)24-18-6-4-3-5-17(18)22(28)26-11-13-31-14-12-26/h3-10,15H,11-14H2,1-2H3,(H2,24,25,27,32)
InChIKeyMPKLCXDNOUKZHH-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.70
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4933224) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID4933224
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-29-19-9-7-16(15-20(19)30-2)8-10-21(27)25-23(32)24-18-6-4-3-5-17(18)22(28)26-11-13-31-14-12-26/h3-10,15H,11-14H2,1-2H3,(H2,24,25,27,32)
InChIKeyMPKLCXDNOUKZHH-UHFFFAOYSA-N
XLogP2.70
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122
3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933223
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234600
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935268
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 6234822
2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 160975961

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide (CID 4933224) is 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is MPKLCXDNOUKZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-29-19-9-7-16(15-20(19)30-2)8-10-21(27)25-23(32)24-18-6-4-3-5-17(18)22(28)26-11-13-31-14-12-26/h3-10,15H,11-14H2,1-2H3,(H2,24,25,27,32).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 455.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4933224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).