2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

C20H21Br2N3O4S — CID 3259623

IUPAC2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)c(Br)c1
InChIInChI=1S/C20H21Br2N3O4S/c1-3-13-4-6-17(15(22)9-13)29-10-18(26)23-20(30)25-24-19(27)11-28-16-7-5-14(21)8-12(16)2/h4-9H,3,10-11H2,1-2H3,(H,24,27)(H2,23,25,26,30)
InChIKeyDVVICMQYFLSJHT-UHFFFAOYSA-N
MW559.28 g/mol
LogP3.56
Rot. Bonds7

About 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide

2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 3259623) has the molecular formula C20H21Br2N3O4S and a molecular weight of 559.28 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID3259623
Molecular FormulaC20H21Br2N3O4S
Molecular Weight559.28 g/mol
Exact Mass556.96
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)c(Br)c1
InChIInChI=1S/C20H21Br2N3O4S/c1-3-13-4-6-17(15(22)9-13)29-10-18(26)23-20(30)25-24-19(27)11-28-16-7-5-14(21)8-12(16)2/h4-9H,3,10-11H2,1-2H3,(H,24,27)(H2,23,25,26,30)
InChIKeyDVVICMQYFLSJHT-UHFFFAOYSA-N
XLogP3.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.28
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 3343767
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
CID 54786938
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 3259623) is 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is DVVICMQYFLSJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O4S/c1-3-13-4-6-17(15(22)9-13)29-10-18(26)23-20(30)25-24-19(27)11-28-16-7-5-14(21)8-12(16)2/h4-9H,3,10-11H2,1-2H3,(H,24,27)(H2,23,25,26,30).
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 559.28 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3259623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).