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

C20H21ClN4O3S — CID 5089778

IUPACN-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H21ClN4O3S/c21-15-8-4-5-9-16(15)22-17(26)12-13-19(28)24-25-20(29)23-18(27)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeyVEUAFKXXSIJSIG-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.71
Rot. Bonds7

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

N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide (PubChem CID 5089778) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
PubChem CID5089778
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H21ClN4O3S/c21-15-8-4-5-9-16(15)22-17(26)12-13-19(28)24-25-20(29)23-18(27)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeyVEUAFKXXSIJSIG-UHFFFAOYSA-N
XLogP2.71
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.71
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'}

Analyze N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 3505238
N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 2062475
2-chloro-6-(3-phenylpropanoylamino)benzoic acid
CID 63723256
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 3477654
4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5120993
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
The IUPAC name of N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide (CID 5089778) is N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
The canonical SMILES for N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide is O=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)CCc1ccccc1.
What is the InChIKey of N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
The InChIKey is VEUAFKXXSIJSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-15-8-4-5-9-16(15)22-17(26)12-13-19(28)24-25-20(29)23-18(27)11-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,26)(H,24,28)(H2,23,25,27,29).
What are the key properties of N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide?
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide has a molecular weight of 432.93 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide is sourced from PubChem (CID 5089778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).