4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide

C21H23N3O4S — CID 17231501

IUPAC4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-24(2)20(26)15-7-9-16(10-8-15)22-21(29)23-19(25)12-6-14-5-11-17(27-3)18(13-14)28-4/h5-13H,1-4H3,(H2,22,23,25,29)/b12-6+
InChIKeyFUVGVFBWMKCOSQ-WUXMJOGZSA-N
MW413.50 g/mol
LogP2.93
Rot. Bonds6

About 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide

4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 17231501) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
PubChem CID17231501
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-24(2)20(26)15-7-9-16(10-8-15)22-21(29)23-19(25)12-6-14-5-11-17(27-3)18(13-14)28-4/h5-13H,1-4H3,(H2,22,23,25,29)/b12-6+
InChIKeyFUVGVFBWMKCOSQ-WUXMJOGZSA-N
XLogP2.93
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 ≤ 52.93
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

N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
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
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(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
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 17196156

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide (CID 17231501) is 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1OC.
What is the InChIKey of 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is FUVGVFBWMKCOSQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-24(2)20(26)15-7-9-16(10-8-15)22-21(29)23-19(25)12-6-14-5-11-17(27-3)18(13-14)28-4/h5-13H,1-4H3,(H2,22,23,25,29)/b12-6+.
What are the key properties of 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide?
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 413.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 17231501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).