[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate

C20H15BrN2O2S — CID 57108226

IUPAC[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate
SMILESO=C(ON(C(=S)Nc1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-16-13-11-15(12-14-16)19(24)25-23(18-9-5-2-6-10-18)20(26)22-17-7-3-1-4-8-17/h1-14H,(H,22,26)
InChIKeyXQLANTZKYJDUKB-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.42
Rot. Bonds3

About [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate

[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate (PubChem CID 57108226) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate.

Molecular Properties

Compound Name[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate
PubChem CID57108226
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC Name[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate
SMILESO=C(ON(C(=S)Nc1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-16-13-11-15(12-14-16)19(24)25-23(18-9-5-2-6-10-18)20(26)22-17-7-3-1-4-8-17/h1-14H,(H,22,26)
InChIKeyXQLANTZKYJDUKB-UHFFFAOYSA-N
XLogP5.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate?
The IUPAC name of [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate (CID 57108226) is [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate.
What is the SMILES notation for [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate?
The canonical SMILES for [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate is O=C(ON(C(=S)Nc1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate?
The InChIKey is XQLANTZKYJDUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c21-16-13-11-15(12-14-16)19(24)25-23(18-9-5-2-6-10-18)20(26)22-17-7-3-1-4-8-17/h1-14H,(H,22,26).
What are the key properties of [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate?
[N-(phenylcarbamothioyl)anilino] 4-bromobenzoate has a molecular weight of 427.32 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(phenylcarbamothioyl)anilino] 4-bromobenzoate is sourced from PubChem (CID 57108226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).