2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

C19H21ClN4O2S — CID 7977492

IUPAC2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
SMILESCCNC(=S)NNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H21ClN4O2S/c1-2-21-19(27)24-23-17(25)12-16(13-8-4-3-5-9-13)22-18(26)14-10-6-7-11-15(14)20/h3-11,16H,2,12H2,1H3,(H,22,26)(H,23,25)(H2,21,24,27)/t16-/m0/s1
InChIKeyNFSDOQUZOXDEAV-INIZCTEOSA-N
MW404.92 g/mol
LogP2.72
Rot. Bonds6

About 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 7977492) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID7977492
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
SMILESCCNC(=S)NNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C19H21ClN4O2S/c1-2-21-19(27)24-23-17(25)12-16(13-8-4-3-5-9-13)22-18(26)14-10-6-7-11-15(14)20/h3-11,16H,2,12H2,1H3,(H,22,26)(H,23,25)(H2,21,24,27)/t16-/m0/s1
InChIKeyNFSDOQUZOXDEAV-INIZCTEOSA-N
XLogP2.72
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689
2-chloro-N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 55347041
2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 55389241
3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
CID 166224732
2-chloro-N-[3-[2-(2-methylphenoxy)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55907565
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 7977492) is 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is CCNC(=S)NNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is NFSDOQUZOXDEAV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-2-21-19(27)24-23-17(25)12-16(13-8-4-3-5-9-13)22-18(26)14-10-6-7-11-15(14)20/h3-11,16H,2,12H2,1H3,(H,22,26)(H,23,25)(H2,21,24,27)/t16-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 404.92 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 7977492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).