5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide

C18H18BrN3O4S — CID 17094632

IUPAC5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-25-13-6-3-11(4-7-13)9-16(23)21-22-18(27)20-17(24)14-10-12(19)5-8-15(14)26-2/h3-8,10H,9H2,1-2H3,(H,21,23)(H2,20,22,24,27)
InChIKeyKUHHBYVTBUWOEM-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.34
Rot. Bonds5

About 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide

5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17094632) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
PubChem CID17094632
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-25-13-6-3-11(4-7-13)9-16(23)21-22-18(27)20-17(24)14-10-12(19)5-8-15(14)26-2/h3-8,10H,9H2,1-2H3,(H,21,23)(H2,20,22,24,27)
InChIKeyKUHHBYVTBUWOEM-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

5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17141042
5-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353410
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17094705
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230582
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4659718
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 17094680
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide (CID 17094632) is 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide is COc1ccc(CC(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OC)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is KUHHBYVTBUWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-25-13-6-3-11(4-7-13)9-16(23)21-22-18(27)20-17(24)14-10-12(19)5-8-15(14)26-2/h3-8,10H,9H2,1-2H3,(H,21,23)(H2,20,22,24,27).
What are the key properties of 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide 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 5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17094632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).