N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide

C17H17BrN2O2S — CID 5117432

IUPACN-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H17BrN2O2S/c1-12-9-14(18)7-8-15(12)22-11-16(21)20-17(23)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,19,20,21,23)
InChIKeyVKGSQHXTQHZUDG-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.33
Rot. Bonds5

About N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide

N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide (PubChem CID 5117432) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
PubChem CID5117432
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC NameN-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide
SMILESCc1cc(Br)ccc1OCC(=O)NC(=S)NCc1ccccc1
InChIInChI=1S/C17H17BrN2O2S/c1-12-9-14(18)7-8-15(12)22-11-16(21)20-17(23)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,19,20,21,23)
InChIKeyVKGSQHXTQHZUDG-UHFFFAOYSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.33
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

N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
N-benzyl-3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]benzamide
CID 28638819
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
2-(2-amino-4-bromophenoxy)-N-benzylacetamide
CID 65429040
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 5117263
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 3491325
N-[4-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]phenyl]-3-phenylpropanamide
CID 17233521
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide?
The IUPAC name of N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide (CID 5117432) is N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide?
The canonical SMILES for N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide is Cc1cc(Br)ccc1OCC(=O)NC(=S)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide?
The InChIKey is VKGSQHXTQHZUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-12-9-14(18)7-8-15(12)22-11-16(21)20-17(23)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H2,19,20,21,23).
What are the key properties of N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide?
N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide has a molecular weight of 393.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-2-(4-bromo-2-methylphenoxy)acetamide is sourced from PubChem (CID 5117432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).