N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide

C19H20N4O3S2 — CID 5208268

IUPACN-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4O3S2/c24-16(20-13-14-5-2-1-3-6-14)10-11-18(26)22-23-19(27)21-17(25)9-8-15-7-4-12-28-15/h1-9,12H,10-11,13H2,(H,20,24)(H,22,26)(H2,21,23,25,27)
InChIKeyXRLAXXXZQWERJZ-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.88
Rot. Bonds7

About N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide

N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide (PubChem CID 5208268) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
PubChem CID5208268
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4O3S2/c24-16(20-13-14-5-2-1-3-6-14)10-11-18(26)22-23-19(27)21-17(25)9-8-15-7-4-12-28-15/h1-9,12H,10-11,13H2,(H,20,24)(H,22,26)(H2,21,23,25,27)
InChIKeyXRLAXXXZQWERJZ-UHFFFAOYSA-N
XLogP1.88
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 17195877
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 8942724
(E)-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6132778
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
N-(benzenesulfonamidocarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 3370146
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5116973
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208265

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
The IUPAC name of N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide (CID 5208268) is N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide.
What is the SMILES notation for N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
The canonical SMILES for N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide is O=C(C=Cc1cccs1)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
The InChIKey is XRLAXXXZQWERJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c24-16(20-13-14-5-2-1-3-6-14)10-11-18(26)22-23-19(27)21-17(25)9-8-15-7-4-12-28-15/h1-9,12H,10-11,13H2,(H,20,24)(H,22,26)(H2,21,23,25,27).
What are the key properties of N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide?
N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide has a molecular weight of 416.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide is sourced from PubChem (CID 5208268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).