3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide

C24H23N3O5S — CID 17200109

IUPAC3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccco3)c2)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-30-20-10-8-16(13-21(20)31-2)9-11-22(28)27-24(33)26-18-6-3-5-17(14-18)23(29)25-15-19-7-4-12-32-19/h3-14H,15H2,1-2H3,(H,25,29)(H2,26,27,28,33)/b11-9+
InChIKeyWTPHMWWTOBELDG-PKNBQFBNSA-N
MW465.53 g/mol
LogP3.75
Rot. Bonds8

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

3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 17200109) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
PubChem CID17200109
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccco3)c2)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-30-20-10-8-16(13-21(20)31-2)9-11-22(28)27-24(33)26-18-6-3-5-17(14-18)23(29)25-15-19-7-4-12-32-19/h3-14H,15H2,1-2H3,(H,25,29)(H2,26,27,28,33)/b11-9+
InChIKeyWTPHMWWTOBELDG-PKNBQFBNSA-N
XLogP3.75
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17200115
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17200121
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17200195
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
(E)-N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46762156
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide (CID 17200109) is 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccco3)c2)cc1OC.
What is the InChIKey of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is WTPHMWWTOBELDG-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-30-20-10-8-16(13-21(20)31-2)9-11-22(28)27-24(33)26-18-6-3-5-17(14-18)23(29)25-15-19-7-4-12-32-19/h3-14H,15H2,1-2H3,(H,25,29)(H2,26,27,28,33)/b11-9+.
What are the key properties of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide?
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 465.53 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 17200109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).