N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide

C17H17BrN2O2S — CID 19167845

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C17H17BrN2O2S/c1-11-4-3-5-13(8-11)22-10-16(21)20-17(23)19-15-7-6-12(2)9-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyWOXNUANBBFZACG-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.96
Rot. Bonds4

About N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 19167845) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID19167845
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C17H17BrN2O2S/c1-11-4-3-5-13(8-11)22-10-16(21)20-17(23)19-15-7-6-12(2)9-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,21,23)
InChIKeyWOXNUANBBFZACG-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-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271843
N-(2-bromo-4-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 17395169
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 19167851
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188606
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 920459
N-(2-bromo-4-methylphenyl)-2-(3-cyanophenoxy)acetamide
CID 2591410

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 19167845) is N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2ccc(C)cc2Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is WOXNUANBBFZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-11-4-3-5-13(8-11)22-10-16(21)20-17(23)19-15-7-6-12(2)9-14(15)18/h3-9H,10H2,1-2H3,(H2,19,20,21,23).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)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-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 19167845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).