methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate

C16H13BrN2O3S — CID 54791953

IUPACmethyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2O3S/c1-22-15(21)11-4-8-13(9-5-11)18-16(23)19-14(20)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20,23)
InChIKeyLMZANYHWKOMSKH-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.36
Rot. Bonds3

About methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate

methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate (PubChem CID 54791953) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
PubChem CID54791953
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC Namemethyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2O3S/c1-22-15(21)11-4-8-13(9-5-11)18-16(23)19-14(20)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20,23)
InChIKeyLMZANYHWKOMSKH-UHFFFAOYSA-N
XLogP3.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207607
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
CID 54791779
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate (CID 54791953) is methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate?
The InChIKey is LMZANYHWKOMSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c1-22-15(21)11-4-8-13(9-5-11)18-16(23)19-14(20)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20,23).
What are the key properties of methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate?
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate has a molecular weight of 393.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 54791953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).