3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C25H24BrN3O5S — CID 17073180

IUPAC3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCOc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H24BrN3O5S/c1-32-21-9-5-6-10-22(21)34-16-23(30)28-29-25(35)27-24(31)18-11-12-20(19(26)15-18)33-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,28,30)(H2,27,29,31,35)
InChIKeyGVFYAVMNAWBRCV-UHFFFAOYSA-N
MW558.45 g/mol
LogP3.79
Rot. Bonds9

About 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17073180) has the molecular formula C25H24BrN3O5S and a molecular weight of 558.45 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17073180
Molecular FormulaC25H24BrN3O5S
Molecular Weight558.45 g/mol
Exact Mass557.06
IUPAC Name3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCOc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H24BrN3O5S/c1-32-21-9-5-6-10-22(21)34-16-23(30)28-29-25(35)27-24(31)18-11-12-20(19(26)15-18)33-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,28,30)(H2,27,29,31,35)
InChIKeyGVFYAVMNAWBRCV-UHFFFAOYSA-N
XLogP3.79
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide 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

3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073163
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134864
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
3-bromo-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17113403
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17073180) is 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is COc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is GVFYAVMNAWBRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O5S/c1-32-21-9-5-6-10-22(21)34-16-23(30)28-29-25(35)27-24(31)18-11-12-20(19(26)15-18)33-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,28,30)(H2,27,29,31,35).
What are the key properties of 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 558.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).