N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide

C16H20Br2N2O2S — CID 3362720

IUPACN-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C16H20Br2N2O2S/c1-11-8-12(17)9-13(18)15(11)22-10-14(21)19-16(23)20-6-4-2-3-5-7-20/h8-9H,2-7,10H2,1H3,(H,19,21,23)
InChIKeyFDQOGFBNYHCGPQ-UHFFFAOYSA-N
MW464.22 g/mol
LogP4.18
Rot. Bonds3

About N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide

N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide (PubChem CID 3362720) has the molecular formula C16H20Br2N2O2S and a molecular weight of 464.22 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
PubChem CID3362720
Molecular FormulaC16H20Br2N2O2S
Molecular Weight464.22 g/mol
Exact Mass461.96
IUPAC NameN-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C16H20Br2N2O2S/c1-11-8-12(17)9-13(18)15(11)22-10-14(21)19-16(23)20-6-4-2-3-5-7-20/h8-9H,2-7,10H2,1H3,(H,19,21,23)
InChIKeyFDQOGFBNYHCGPQ-UHFFFAOYSA-N
XLogP4.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dibromo-6-methylphenoxy)-N-(2-piperidin-1-ylphenyl)acetamide
CID 4501880
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
1-N',4-N'-bis[2-(2,4-dibromo-6-methylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927218
N-(cyclooctylideneamino)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 54786862
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504142
2-(2,4-dibromo-6-methylphenoxy)acetate
CID 6921474
2-(2,4-dibromo-6-methylphenoxy)-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide
CID 4924335
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 3357985
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663
2-(2,4-dibromo-6-methylphenoxy)-N-[ethyl(phenyl)carbamothioyl]acetamide
CID 3326021
5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The IUPAC name of N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide (CID 3362720) is N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)N1CCCCCC1.
What is the InChIKey of N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The InChIKey is FDQOGFBNYHCGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2O2S/c1-11-8-12(17)9-13(18)15(11)22-10-14(21)19-16(23)20-6-4-2-3-5-7-20/h8-9H,2-7,10H2,1H3,(H,19,21,23).
What are the key properties of N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide?
N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide has a molecular weight of 464.22 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide is sourced from PubChem (CID 3362720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).