N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide

C17H16Cl2N2O2S — CID 5188319

IUPACN-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H16Cl2N2O2S/c1-11(23-15-8-7-13(18)9-14(15)19)16(22)21-17(24)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,20,21,22,24)
InChIKeyUCFOXVAIJIGNNW-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.95
Rot. Bonds5

About N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide

N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 5188319) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
PubChem CID5188319
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC NameN-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H16Cl2N2O2S/c1-11(23-15-8-7-13(18)9-14(15)19)16(22)21-17(24)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,20,21,22,24)
InChIKeyUCFOXVAIJIGNNW-UHFFFAOYSA-N
XLogP3.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
N-benzyl-2-[2-(2,4-dichlorophenoxy)propanoylamino]propanamide
CID 60571534
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
2-(2,4-dichlorophenoxy)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 71229942
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
(2R)-2-(2,4-dichlorophenoxy)-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]propanamide
CID 41121207
2-(2,4-dichlorophenoxy)-N-[ethyl(phenyl)carbamothioyl]propanamide
CID 3323443
2-(2,4-dichlorophenoxy)-N-[(3,4-dihydroxyphenyl)methyl]propanamide
CID 70843494

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide (CID 5188319) is N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is UCFOXVAIJIGNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c1-11(23-15-8-7-13(18)9-14(15)19)16(22)21-17(24)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,20,21,22,24).
What are the key properties of N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 383.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 5188319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).