N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide

C18H18BrN3O4S — CID 4659718

IUPACN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-25-13-6-3-11(4-7-13)9-16(23)20-18(27)22-21-17(24)12-5-8-15(26-2)14(19)10-12/h3-8,10H,9H2,1-2H3,(H,21,24)(H2,20,22,23,27)
InChIKeyXTJRBTUBZSUODC-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.34
Rot. Bonds5

About N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 4659718) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
PubChem CID4659718
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-25-13-6-3-11(4-7-13)9-16(23)20-18(27)22-21-17(24)12-5-8-15(26-2)14(19)10-12/h3-8,10H,9H2,1-2H3,(H,21,24)(H2,20,22,23,27)
InChIKeyXTJRBTUBZSUODC-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
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-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
3-bromo-N'-(4-ethoxybenzoyl)-4-methoxybenzohydrazide
CID 4948726
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
3-bromo-4-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4502346
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide
CID 4507762
3-bromo-4-methoxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 3368075
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide (CID 4659718) is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is XTJRBTUBZSUODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-25-13-6-3-11(4-7-13)9-16(23)20-18(27)22-21-17(24)12-5-8-15(26-2)14(19)10-12/h3-8,10H,9H2,1-2H3,(H,21,24)(H2,20,22,23,27).
What are the key properties of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 452.33 g/mol, XLogP of 2.34, 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4659718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).