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

C17H17BrN2O3S — CID 5090214

IUPACN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(NC(=S)NC(=O)COc2cccc(C)c2)cc1Br
InChIInChI=1S/C17H17BrN2O3S/c1-11-4-3-5-13(8-11)23-10-16(21)20-17(24)19-12-6-7-15(22-2)14(18)9-12/h3-9H,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyUCRWCJBDUBIWMZ-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.66
Rot. Bonds5

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

N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 5090214) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID5090214
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(NC(=S)NC(=O)COc2cccc(C)c2)cc1Br
InChIInChI=1S/C17H17BrN2O3S/c1-11-4-3-5-13(8-11)23-10-16(21)20-17(24)19-12-6-7-15(22-2)14(18)9-12/h3-9H,10H2,1-2H3,(H2,19,20,21,24)
InChIKeyUCRWCJBDUBIWMZ-UHFFFAOYSA-N
XLogP3.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 920459
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 5090220
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
3,5-dibromo-2-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3271843
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 5090214) is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is COc1ccc(NC(=S)NC(=O)COc2cccc(C)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is UCRWCJBDUBIWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-11-4-3-5-13(8-11)23-10-16(21)20-17(24)19-12-6-7-15(22-2)14(18)9-12/h3-9H,10H2,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 409.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 5090214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).