N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

C21H21ClN4O3S — CID 17195877

IUPACN-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C21H21ClN4O3S/c22-17-9-6-15(7-10-17)8-11-19(28)24-21(30)26-25-20(29)13-12-18(27)23-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,23,27)(H,25,29)(H2,24,26,28,30)/b11-8+
InChIKeyHETLJAIJYNDNDW-DHZHZOJOSA-N
MW444.94 g/mol
LogP2.47
Rot. Bonds7

About N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide

N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (PubChem CID 17195877) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
PubChem CID17195877
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C21H21ClN4O3S/c22-17-9-6-15(7-10-17)8-11-19(28)24-21(30)26-25-20(29)13-12-18(27)23-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,23,27)(H,25,29)(H2,24,26,28,30)/b11-8+
InChIKeyHETLJAIJYNDNDW-DHZHZOJOSA-N
XLogP2.47
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.47
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

N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 3414927
3-(4-fluorophenyl)-N-[(3-phenylpropanoylamino)carbamothioyl]prop-2-enamide
CID 3474570
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
(E)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122835
N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 2062475
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227694
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
CID 17357991
3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 4938361

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide (CID 17195877) is N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is HETLJAIJYNDNDW-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-17-9-6-15(7-10-17)8-11-19(28)24-21(30)26-25-20(29)13-12-18(27)23-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,23,27)(H,25,29)(H2,24,26,28,30)/b11-8+.
What are the key properties of N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide?
N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 444.94 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 17195877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).