3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide

C20H22N2O3S — CID 5230954

IUPAC3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-13-5-6-14(2)16(11-13)21-20(26)22-19(23)10-8-15-7-9-17(24-3)18(12-15)25-4/h5-12H,1-4H3,(H2,21,22,23,26)
InChIKeyUZSJJGBYHLWXMG-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.85
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 5230954) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
PubChem CID5230954
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-13-5-6-14(2)16(11-13)21-20(26)22-19(23)10-8-15-7-9-17(24-3)18(12-15)25-4/h5-12H,1-4H3,(H2,21,22,23,26)
InChIKeyUZSJJGBYHLWXMG-UHFFFAOYSA-N
XLogP3.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.85
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

(E)-N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54777402
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-fluoro-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 1473234
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5337655
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6240014
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
(E)-N-(2,5-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 51058331

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide (CID 5230954) is 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2cc(C)ccc2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is UZSJJGBYHLWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-5-6-14(2)16(11-13)21-20(26)22-19(23)10-8-15-7-9-17(24-3)18(12-15)25-4/h5-12H,1-4H3,(H2,21,22,23,26).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 370.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 5230954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).