5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide

C19H17BrN4O3S — CID 17094705

IUPAC5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C19H17BrN4O3S/c1-27-16-7-6-13(20)10-14(16)18(26)21-19(28)23-22-17(25)11-24-9-8-12-4-2-3-5-15(12)24/h2-10H,11H2,1H3,(H,22,25)(H2,21,23,26,28)
InChIKeySQBQKOFVERODFK-UHFFFAOYSA-N
MW461.34 g/mol
LogP2.75
Rot. Bonds4

About 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide (PubChem CID 17094705) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide
PubChem CID17094705
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C19H17BrN4O3S/c1-27-16-7-6-13(20)10-14(16)18(26)21-19(28)23-22-17(25)11-24-9-8-12-4-2-3-5-15(12)24/h2-10H,11H2,1H3,(H,22,25)(H2,21,23,26,28)
InChIKeySQBQKOFVERODFK-UHFFFAOYSA-N
XLogP2.75
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 52.75
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-N'-(2-indol-1-ylacetyl)-2-methoxybenzohydrazide
CID 17094435
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17080503
5-bromo-N'-(2-indol-1-ylacetyl)-2-propoxybenzohydrazide
CID 17080388
2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide
CID 17080473
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632
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
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-indol-1-ylacetohydrazide
CID 17080403
N'-(2-indol-1-ylacetyl)-3-iodo-4-methoxybenzohydrazide
CID 17080278
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide (CID 17094705) is 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)Cn1ccc2ccccc21.
What is the InChIKey of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide?
The InChIKey is SQBQKOFVERODFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-27-16-7-6-13(20)10-14(16)18(26)21-19(28)23-22-17(25)11-24-9-8-12-4-2-3-5-15(12)24/h2-10H,11H2,1H3,(H,22,25)(H2,21,23,26,28).
What are the key properties of 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide has a molecular weight of 461.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17094705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).