5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide

C13H16BrN3O4S — CID 17141042

IUPAC5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
SMILESCCOCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H16BrN3O4S/c1-3-21-7-11(18)16-17-13(22)15-12(19)9-6-8(14)4-5-10(9)20-2/h4-6H,3,7H2,1-2H3,(H,16,18)(H2,15,17,19,22)
InChIKeyFYLHPGHSTJBEQG-UHFFFAOYSA-N
MW390.26 g/mol
LogP1.13
Rot. Bonds5

About 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide (PubChem CID 17141042) has the molecular formula C13H16BrN3O4S and a molecular weight of 390.26 g/mol. Its IUPAC name is 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
PubChem CID17141042
Molecular FormulaC13H16BrN3O4S
Molecular Weight390.26 g/mol
Exact Mass389.00
IUPAC Name5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide
SMILESCCOCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H16BrN3O4S/c1-3-21-7-11(18)16-17-13(22)15-12(19)9-6-8(14)4-5-10(9)20-2/h4-6H,3,7H2,1-2H3,(H,16,18)(H2,15,17,19,22)
InChIKeyFYLHPGHSTJBEQG-UHFFFAOYSA-N
XLogP1.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.13
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'}

Analyze 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17094632
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 17094680
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-2-ethoxy-N'-(2-ethoxyacetyl)benzohydrazide
CID 17140940
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17094705
5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
CID 17094512
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide (CID 17141042) is 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide is CCOCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide?
The InChIKey is FYLHPGHSTJBEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4S/c1-3-21-7-11(18)16-17-13(22)15-12(19)9-6-8(14)4-5-10(9)20-2/h4-6H,3,7H2,1-2H3,(H,16,18)(H2,15,17,19,22).
What are the key properties of 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide has a molecular weight of 390.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17141042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).