N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide

C21H24N4O3S — CID 5089637

IUPACN-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(CCC(=O)NNC(=S)NC(=O)CCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C21H24N4O3S/c26-18(22-15-17-9-5-2-6-10-17)13-14-20(28)24-25-21(29)23-19(27)12-11-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeyVEDYGNFKVBJDHY-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.74
Rot. Bonds8

About N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide

N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide (PubChem CID 5089637) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
PubChem CID5089637
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(CCC(=O)NNC(=S)NC(=O)CCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C21H24N4O3S/c26-18(22-15-17-9-5-2-6-10-17)13-14-20(28)24-25-21(29)23-19(27)12-11-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeyVEDYGNFKVBJDHY-UHFFFAOYSA-N
XLogP1.74
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-benzyl-4-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 17195877
N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
N-benzyl-4-[2-[3-(2-chlorophenyl)propanoyl]hydrazinyl]-4-oxobutanamide
CID 17179143
N-benzyl-4-[2-[4-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-4-oxobutanamide
CID 3359263
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555565
N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride
CID 159891871

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
The IUPAC name of N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide (CID 5089637) is N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide.
What is the SMILES notation for N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
The canonical SMILES for N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide is O=C(CCC(=O)NNC(=S)NC(=O)CCc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
The InChIKey is VEDYGNFKVBJDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-18(22-15-17-9-5-2-6-10-17)13-14-20(28)24-25-21(29)23-19(27)12-11-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,26)(H,24,28)(H2,23,25,27,29).
What are the key properties of N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide has a molecular weight of 412.52 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide is sourced from PubChem (CID 5089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).