(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

C16H12BrCl2N3O4S — CID 42561218

IUPAC(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H12BrCl2N3O4S/c1-8(26-14-5-2-9(18)6-12(14)19)15(23)21-16(27)20-13-4-3-10(22(24)25)7-11(13)17/h2-8H,1H3,(H2,20,21,23,27)/t8-/m0/s1
InChIKeyLULPGXARXIPYLL-QMMMGPOBSA-N
MW493.17 g/mol
LogP4.94
Rot. Bonds5

About (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 42561218) has the molecular formula C16H12BrCl2N3O4S and a molecular weight of 493.17 g/mol. Its IUPAC name is (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID42561218
Molecular FormulaC16H12BrCl2N3O4S
Molecular Weight493.17 g/mol
Exact Mass490.91
IUPAC Name(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H12BrCl2N3O4S/c1-8(26-14-5-2-9(18)6-12(14)19)15(23)21-16(27)20-13-4-3-10(22(24)25)7-11(13)17/h2-8H,1H3,(H2,20,21,23,27)/t8-/m0/s1
InChIKeyLULPGXARXIPYLL-QMMMGPOBSA-N
XLogP4.94
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.17
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5188158
(2S)-2-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7278991
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)carbamothioyl]propanamide
CID 3988622
2-(2-bromo-4-chlorophenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 3950317
2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
CID 3980932
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
2-(2-bromo-4-chlorophenoxy)-N-(4-nitrophenyl)propanamide
CID 4981359

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 42561218) is (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is LULPGXARXIPYLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12BrCl2N3O4S/c1-8(26-14-5-2-9(18)6-12(14)19)15(23)21-16(27)20-13-4-3-10(22(24)25)7-11(13)17/h2-8H,1H3,(H2,20,21,23,27)/t8-/m0/s1.
What are the key properties of (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 493.17 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 42561218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).