methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

C20H21BrN2O4S — CID 17352230

IUPACmethyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-12(2)11-27-17-9-6-14(10-16(17)21)18(24)23-20(28)22-15-7-4-13(5-8-15)19(25)26-3/h4-10,12H,11H2,1-3H3,(H2,22,23,24,28)
InChIKeyBVJSMYFWXPJJAM-UHFFFAOYSA-N
MW465.37 g/mol
LogP4.40
Rot. Bonds6

About methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17352230) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17352230
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Namemethyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C20H21BrN2O4S/c1-12(2)11-27-17-9-6-14(10-16(17)21)18(24)23-20(28)22-15-7-4-13(5-8-15)19(25)26-3/h4-10,12H,11H2,1-3H3,(H2,22,23,24,28)
InChIKeyBVJSMYFWXPJJAM-UHFFFAOYSA-N
XLogP4.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate 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-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17197162
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094082
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (CID 17352230) is methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1.
What is the InChIKey of methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is BVJSMYFWXPJJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-12(2)11-27-17-9-6-14(10-16(17)21)18(24)23-20(28)22-15-7-4-13(5-8-15)19(25)26-3/h4-10,12H,11H2,1-3H3,(H2,22,23,24,28).
What are the key properties of methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 465.37 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17352230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).