N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C20H21N3O4S — CID 5230615

IUPACN-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-15-6-8-16(9-7-15)22-20(28)23-19(25)11-5-14-4-10-17(26-2)18(12-14)27-3/h4-12H,1-3H3,(H,21,24)(H2,22,23,25,28)
InChIKeyQLBRREYESIHOJM-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.19
Rot. Bonds6

About N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 5230615) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID5230615
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-15-6-8-16(9-7-15)22-20(28)23-19(25)11-5-14-4-10-17(26-2)18(12-14)27-3/h4-12H,1-3H3,(H,21,24)(H2,22,23,25,28)
InChIKeyQLBRREYESIHOJM-UHFFFAOYSA-N
XLogP3.19
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54777402
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2255880
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 5230615) is N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is QLBRREYESIHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(24)21-15-6-8-16(9-7-15)22-20(28)23-19(25)11-5-14-4-10-17(26-2)18(12-14)27-3/h4-12H,1-3H3,(H,21,24)(H2,22,23,25,28).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5230615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).