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

C19H20N2O3S — CID 6308317

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-13-4-8-15(9-5-13)20-19(25)21-18(22)11-7-14-6-10-16(23-2)17(12-14)24-3/h4-12H,1-3H3,(H2,20,21,22,25)/b11-7+
InChIKeyVOQDKHRSWGMLHT-YRNVUSSQSA-N
MW356.45 g/mol
LogP3.54
Rot. Bonds5

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

(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 6308317) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID6308317
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-13-4-8-15(9-5-13)20-19(25)21-18(22)11-7-14-6-10-16(23-2)17(12-14)24-3/h4-12H,1-3H3,(H2,20,21,22,25)/b11-7+
InChIKeyVOQDKHRSWGMLHT-YRNVUSSQSA-N
XLogP3.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
(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
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659267
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2255880

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide (CID 6308317) is (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is VOQDKHRSWGMLHT-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-4-8-15(9-5-13)20-19(25)21-18(22)11-7-14-6-10-16(23-2)17(12-14)24-3/h4-12H,1-3H3,(H2,20,21,22,25)/b11-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 356.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6308317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).