N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide

C19H19ClN4O3S — CID 4505087

IUPACN-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H19ClN4O3S/c20-14-8-4-5-9-15(14)21-16(25)10-11-17(26)23-24-19(28)22-18(27)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyYLSMOZWTDFZMPK-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.32
Rot. Bonds6

About N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide

N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide (PubChem CID 4505087) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
PubChem CID4505087
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC NameN-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
SMILESO=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H19ClN4O3S/c20-14-8-4-5-9-15(14)21-16(25)10-11-17(26)23-24-19(28)22-18(27)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyYLSMOZWTDFZMPK-UHFFFAOYSA-N
XLogP2.32
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.32
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-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
ethyl 4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502836
N-(2-chlorophenyl)-4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 2062475
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
N-(2-chlorophenyl)-4-[2-(2,2-diphenylacetyl)hydrazinyl]-4-oxobutanamide
CID 5120284
N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 17358006
ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502643
4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 3394735
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 3875315
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide?
The IUPAC name of N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide (CID 4505087) is N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide?
The canonical SMILES for N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide is O=C(CCC(=O)Nc1ccccc1Cl)NNC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide?
The InChIKey is YLSMOZWTDFZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c20-14-8-4-5-9-15(14)21-16(25)10-11-17(26)23-24-19(28)22-18(27)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,25)(H,23,26)(H2,22,24,27,28).
What are the key properties of N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide?
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide has a molecular weight of 418.91 g/mol, XLogP of 2.32, 6 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-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide is sourced from PubChem (CID 4505087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).