N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide

C13H15BrClN3O3S — CID 4926464

IUPACN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O3S/c1-7(2)12(20)16-13(22)18-17-11(19)6-21-10-4-3-8(15)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,19)(H2,16,18,20,22)
InChIKeyZLUXKGDMZNGZDL-UHFFFAOYSA-N
MW408.71 g/mol
LogP2.16
Rot. Bonds4

About N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide (PubChem CID 4926464) has the molecular formula C13H15BrClN3O3S and a molecular weight of 408.71 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
PubChem CID4926464
Molecular FormulaC13H15BrClN3O3S
Molecular Weight408.71 g/mol
Exact Mass406.97
IUPAC NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O3S/c1-7(2)12(20)16-13(22)18-17-11(19)6-21-10-4-3-8(15)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,19)(H2,16,18,20,22)
InChIKeyZLUXKGDMZNGZDL-UHFFFAOYSA-N
XLogP2.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 52.16
H-Bond Donors ≤ 53
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-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 3354989
5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4926419
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2,4-dibromophenoxy)acetyl]propanehydrazide
CID 4981508
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
2-(2-bromo-4-chlorophenoxy)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 46585246

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide (CID 4926464) is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide?
The InChIKey is ZLUXKGDMZNGZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O3S/c1-7(2)12(20)16-13(22)18-17-11(19)6-21-10-4-3-8(15)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,17,19)(H2,16,18,20,22).
What are the key properties of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide?
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide has a molecular weight of 408.71 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 4926464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).