N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

C21H23Br2N3O5S — CID 17140059

IUPACN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)c1
InChIInChI=1S/C21H23Br2N3O5S/c1-3-29-7-8-30-16-6-4-5-14(10-16)20(28)24-21(32)26-25-18(27)12-31-19-13(2)9-15(22)11-17(19)23/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,25,27)(H2,24,26,28,32)
InChIKeyDJHBUTLZHQOIHG-UHFFFAOYSA-N
MW589.31 g/mol
LogP3.65
Rot. Bonds9

About N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (PubChem CID 17140059) has the molecular formula C21H23Br2N3O5S and a molecular weight of 589.31 g/mol. Its IUPAC name is N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
PubChem CID17140059
Molecular FormulaC21H23Br2N3O5S
Molecular Weight589.31 g/mol
Exact Mass586.97
IUPAC NameN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)c1
InChIInChI=1S/C21H23Br2N3O5S/c1-3-29-7-8-30-16-6-4-5-14(10-16)20(28)24-21(32)26-25-18(27)12-31-19-13(2)9-15(22)11-17(19)23/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,25,27)(H2,24,26,28,32)
InChIKeyDJHBUTLZHQOIHG-UHFFFAOYSA-N
XLogP3.65
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.31
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-propan-2-yloxybenzohydrazide
CID 17142573
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
3-(2-ethoxyethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17139839
3-(2-ethoxyethoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 17139730

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (CID 17140059) is N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide is CCOCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)c1.
What is the InChIKey of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The InChIKey is DJHBUTLZHQOIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2N3O5S/c1-3-29-7-8-30-16-6-4-5-14(10-16)20(28)24-21(32)26-25-18(27)12-31-19-13(2)9-15(22)11-17(19)23/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,25,27)(H2,24,26,28,32).
What are the key properties of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide has a molecular weight of 589.31 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17140059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).