3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

C18H18BrN3O4S — CID 4501966

IUPAC3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2)cc1Br
InChIInChI=1S/C18H18BrN3O4S/c1-11-3-6-13(7-4-11)26-10-16(23)21-22-18(27)20-17(24)12-5-8-15(25-2)14(19)9-12/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,27)
InChIKeyYZJLLMLHCAQPGM-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.48
Rot. Bonds5

About 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4501966) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4501966
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2)cc1Br
InChIInChI=1S/C18H18BrN3O4S/c1-11-3-6-13(7-4-11)26-10-16(23)21-22-18(27)20-17(24)12-5-8-15(25-2)14(19)9-12/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,27)
InChIKeyYZJLLMLHCAQPGM-UHFFFAOYSA-N
XLogP2.48
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.48
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

3-bromo-4-methoxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 3368075
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
3-bromo-N'-[2-(3,5-dimethylphenoxy)acetyl]-4-methoxybenzohydrazide
CID 4501311
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4501966) is 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is YZJLLMLHCAQPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-11-3-6-13(7-4-11)26-10-16(23)21-22-18(27)20-17(24)12-5-8-15(25-2)14(19)9-12/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,27).
What are the key properties of 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 452.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4501966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).