N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide

C19H20BrN3O4S — CID 3477652

IUPACN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)COc2cc(C)ccc2C)cc1Br
InChIInChI=1S/C19H20BrN3O4S/c1-11-4-5-12(2)16(8-11)27-10-17(24)21-19(28)23-22-18(25)13-6-7-15(26-3)14(20)9-13/h4-9H,10H2,1-3H3,(H,22,25)(H2,21,23,24,28)
InChIKeyIMSZZAVXEQUSGC-UHFFFAOYSA-N
MW466.36 g/mol
LogP2.79
Rot. Bonds5

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

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide (PubChem CID 3477652) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
PubChem CID3477652
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)COc2cc(C)ccc2C)cc1Br
InChIInChI=1S/C19H20BrN3O4S/c1-11-4-5-12(2)16(8-11)27-10-17(24)21-19(28)23-22-18(25)13-6-7-15(26-3)14(20)9-13/h4-9H,10H2,1-3H3,(H,22,25)(H2,21,23,24,28)
InChIKeyIMSZZAVXEQUSGC-UHFFFAOYSA-N
XLogP2.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 52.79
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-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-4-methoxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 3368075
N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3462202
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
3-bromo-N'-[2-(3,5-dimethylphenoxy)acetyl]-4-methoxybenzohydrazide
CID 4501311

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide (CID 3477652) is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide is COc1ccc(C(=O)NNC(=S)NC(=O)COc2cc(C)ccc2C)cc1Br.
What is the InChIKey of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
The InChIKey is IMSZZAVXEQUSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-11-4-5-12(2)16(8-11)27-10-17(24)21-19(28)23-22-18(25)13-6-7-15(26-3)14(20)9-13/h4-9H,10H2,1-3H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide?
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide has a molecular weight of 466.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 3477652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).