(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H23N3O4S — CID 46762156

IUPAC(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14(25)24(2)17-7-5-6-16(13-17)22-21(29)23-20(26)11-9-15-8-10-18(27-3)19(12-15)28-4/h5-13H,1-4H3,(H2,22,23,26,29)/b11-9+
InChIKeyARGNJCLNTQOAGL-PKNBQFBNSA-N
MW413.50 g/mol
LogP3.21
Rot. Bonds6

About (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 46762156) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID46762156
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14(25)24(2)17-7-5-6-16(13-17)22-21(29)23-20(26)11-9-15-8-10-18(27-3)19(12-15)28-4/h5-13H,1-4H3,(H2,22,23,26,29)/b11-9+
InChIKeyARGNJCLNTQOAGL-PKNBQFBNSA-N
XLogP3.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 54788566
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
(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
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]prop-2-enamide
CID 17231628
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17223157
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 46762156) is (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1OC.
What is the InChIKey of (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is ARGNJCLNTQOAGL-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(25)24(2)17-7-5-6-16(13-17)22-21(29)23-20(26)11-9-15-8-10-18(27-3)19(12-15)28-4/h5-13H,1-4H3,(H2,22,23,26,29)/b11-9+.
What are the key properties of (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46762156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).