2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide

C19H19Br2N3O6S — CID 4505740

IUPAC2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc(OC)c1OC
InChIInChI=1S/C19H19Br2N3O6S/c1-27-14-6-10(7-15(28-2)17(14)29-3)18(26)23-24-19(31)22-16(25)9-30-13-5-4-11(20)8-12(13)21/h4-8H,9H2,1-3H3,(H,23,26)(H2,22,24,25,31)
InChIKeyLFJUGBJYSWBZQO-UHFFFAOYSA-N
MW577.25 g/mol
LogP2.95
Rot. Bonds7

About 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide

2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide (PubChem CID 4505740) has the molecular formula C19H19Br2N3O6S and a molecular weight of 577.25 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
PubChem CID4505740
Molecular FormulaC19H19Br2N3O6S
Molecular Weight577.25 g/mol
Exact Mass574.94
IUPAC Name2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc(OC)c1OC
InChIInChI=1S/C19H19Br2N3O6S/c1-27-14-6-10(7-15(28-2)17(14)29-3)18(26)23-24-19(31)22-16(25)9-30-13-5-4-11(20)8-12(13)21/h4-8H,9H2,1-3H3,(H,23,26)(H2,22,24,25,31)
InChIKeyLFJUGBJYSWBZQO-UHFFFAOYSA-N
XLogP2.95
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.25
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4505447
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4505741
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2958311
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 17051826
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 17189073
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide (CID 4505740) is 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide is COc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc(OC)c1OC.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is LFJUGBJYSWBZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O6S/c1-27-14-6-10(7-15(28-2)17(14)29-3)18(26)23-24-19(31)22-16(25)9-30-13-5-4-11(20)8-12(13)21/h4-8H,9H2,1-3H3,(H,23,26)(H2,22,24,25,31).
What are the key properties of 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 577.25 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4505740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).