4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide

C21H23N3O3S — CID 17234577

IUPAC4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-22-20(26)16-8-10-17(11-9-16)23-21(28)24-19(25)14-7-15-5-12-18(13-6-15)27-4-2/h5-14H,3-4H2,1-2H3,(H,22,26)(H2,23,24,25,28)/b14-7+
InChIKeyMLEHWOTZJVUVGS-VGOFMYFVSA-N
MW397.50 g/mol
LogP3.36
Rot. Bonds7

About 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide

4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide (PubChem CID 17234577) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
PubChem CID17234577
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-22-20(26)16-8-10-17(11-9-16)23-21(28)24-19(25)14-7-15-5-12-18(13-6-15)27-4-2/h5-14H,3-4H2,1-2H3,(H,22,26)(H2,23,24,25,28)/b14-7+
InChIKeyMLEHWOTZJVUVGS-VGOFMYFVSA-N
XLogP3.36
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
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

4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylbenzamide
CID 17234449
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-3-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)carbamothioyl]prop-2-enamide
CID 17227534
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide?
The IUPAC name of 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide (CID 17234577) is 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide?
The canonical SMILES for 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide is CCNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide?
The InChIKey is MLEHWOTZJVUVGS-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-22-20(26)16-8-10-17(11-9-16)23-21(28)24-19(25)14-7-15-5-12-18(13-6-15)27-4-2/h5-14H,3-4H2,1-2H3,(H,22,26)(H2,23,24,25,28)/b14-7+.
What are the key properties of 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide?
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide has a molecular weight of 397.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide is sourced from PubChem (CID 17234577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).