N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide

C17H17BrN2O2S — CID 1016495

IUPACN-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H17BrN2O2S/c1-11-3-8-15(9-12(11)2)22-10-16(21)20-17(23)19-14-6-4-13(18)5-7-14/h3-9H,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyCYMVDWKARNKSNZ-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.96
Rot. Bonds4

About N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide

N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 1016495) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID1016495
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC NameN-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H17BrN2O2S/c1-11-3-8-15(9-12(11)2)22-10-16(21)20-17(23)19-14-6-4-13(18)5-7-14/h3-9H,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyCYMVDWKARNKSNZ-UHFFFAOYSA-N
XLogP3.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.96
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-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
2-chloro-5-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507063
2-(4-bromo-3-methylphenoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 3378855
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(4-bromo-3-methylphenoxy)acetamide
CID 3383246
2-(4-bromophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3347596
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide (CID 1016495) is N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2)cc1C.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is CYMVDWKARNKSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-11-3-8-15(9-12(11)2)22-10-16(21)20-17(23)19-14-6-4-13(18)5-7-14/h3-9H,10H2,1-2H3,(H2,19,20,21,23).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 393.31 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 1016495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).