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

C20H22BrN3O6S — CID 3494956

IUPAC2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc(OC)c1OC
InChIInChI=1S/C20H22BrN3O6S/c1-11-7-13(21)5-6-14(11)30-10-17(25)22-20(31)24-23-19(26)12-8-15(27-2)18(29-4)16(9-12)28-3/h5-9H,10H2,1-4H3,(H,23,26)(H2,22,24,25,31)
InChIKeyIWLPIGRUJZICLT-UHFFFAOYSA-N
MW512.38 g/mol
LogP2.50
Rot. Bonds7

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

2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide (PubChem CID 3494956) has the molecular formula C20H22BrN3O6S and a molecular weight of 512.38 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
PubChem CID3494956
Molecular FormulaC20H22BrN3O6S
Molecular Weight512.38 g/mol
Exact Mass511.04
IUPAC Name2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc(OC)c1OC
InChIInChI=1S/C20H22BrN3O6S/c1-11-7-13(21)5-6-14(11)30-10-17(25)22-20(31)24-23-19(26)12-8-15(27-2)18(29-4)16(9-12)28-3/h5-9H,10H2,1-4H3,(H,23,26)(H2,22,24,25,31)
InChIKeyIWLPIGRUJZICLT-UHFFFAOYSA-N
XLogP2.50
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 52.50
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-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
2-(4-bromo-2-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3486933
2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 3491325
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
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]-4-fluorobenzamide
CID 5088862
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
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-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide (CID 3494956) is 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide is COc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2C)cc(OC)c1OC.
What is the InChIKey of 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is IWLPIGRUJZICLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O6S/c1-11-7-13(21)5-6-14(11)30-10-17(25)22-20(31)24-23-19(26)12-8-15(27-2)18(29-4)16(9-12)28-3/h5-9H,10H2,1-4H3,(H,23,26)(H2,22,24,25,31).
What are the key properties of 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide?
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 512.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 3494956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).