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

C17H14BrN3O2S — CID 3291333

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cccc(C#N)c2)c(Br)c1
InChIInChI=1S/C17H14BrN3O2S/c1-11-5-6-15(14(18)7-11)23-10-16(22)21-17(24)20-13-4-2-3-12(8-13)9-19/h2-8H,10H2,1H3,(H2,20,21,22,24)
InChIKeyVYYPVCHKJYNPHN-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.52
Rot. Bonds4

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

2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide (PubChem CID 3291333) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
PubChem CID3291333
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cccc(C#N)c2)c(Br)c1
InChIInChI=1S/C17H14BrN3O2S/c1-11-5-6-15(14(18)7-11)23-10-16(22)21-17(24)20-13-4-2-3-12(8-13)9-19/h2-8H,10H2,1H3,(H2,20,21,22,24)
InChIKeyVYYPVCHKJYNPHN-UHFFFAOYSA-N
XLogP3.52
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.52
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

2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3342561
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 5118089
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
CID 4956007
2-(4-bromo-2,5-dimethylphenoxy)-N-(3-cyanophenyl)acetamide
CID 4270480
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3291332
2-(2,4-dibromophenoxy)-N-[(3,5-dimethylphenyl)carbamothioyl]acetamide
CID 3313169
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
CID 3291331

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide (CID 3291333) is 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2cccc(C#N)c2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The InChIKey is VYYPVCHKJYNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-11-5-6-15(14(18)7-11)23-10-16(22)21-17(24)20-13-4-2-3-12(8-13)9-19/h2-8H,10H2,1H3,(H2,20,21,22,24).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide has a molecular weight of 404.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3291333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).