4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide

C20H17Cl3N4O3S — CID 4510028

IUPAC4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl3N4O3S/c21-13-6-7-16(15(23)11-13)24-17(28)9-10-19(30)26-27-20(31)25-18(29)8-5-12-3-1-2-4-14(12)22/h1-8,11H,9-10H2,(H,24,28)(H,26,30)(H2,25,27,29,31)
InChIKeyOQZFKUBCPIIJLR-UHFFFAOYSA-N
MW499.81 g/mol
LogP4.10
Rot. Bonds6

About 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide

4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide (PubChem CID 4510028) has the molecular formula C20H17Cl3N4O3S and a molecular weight of 499.81 g/mol. Its IUPAC name is 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
PubChem CID4510028
Molecular FormulaC20H17Cl3N4O3S
Molecular Weight499.81 g/mol
Exact Mass498.01
IUPAC Name4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl3N4O3S/c21-13-6-7-16(15(23)11-13)24-17(28)9-10-19(30)26-27-20(31)25-18(29)8-5-12-3-1-2-4-14(12)22/h1-8,11H,9-10H2,(H,24,28)(H,26,30)(H2,25,27,29,31)
InChIKeyOQZFKUBCPIIJLR-UHFFFAOYSA-N
XLogP4.10
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
3-(2-chlorophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 966049
(E)-3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6234500
3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 4938361
N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 2062475
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4561664
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide (CID 4510028) is 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide is O=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
The InChIKey is OQZFKUBCPIIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O3S/c21-13-6-7-16(15(23)11-13)24-17(28)9-10-19(30)26-27-20(31)25-18(29)8-5-12-3-1-2-4-14(12)22/h1-8,11H,9-10H2,(H,24,28)(H,26,30)(H2,25,27,29,31).
What are the key properties of 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide?
4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide has a molecular weight of 499.81 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 4510028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).