4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid

C24H23BrN2O2S — CID 4246045

IUPAC4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid
SMILESCCc1ccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H23BrN2O2S/c1-2-17-7-13-22(14-8-17)26-24(30)27(16-19-5-11-21(25)12-6-19)15-18-3-9-20(10-4-18)23(28)29/h3-14H,2,15-16H2,1H3,(H,26,30)(H,28,29)
InChIKeyWVXYZLIJPNUVMA-UHFFFAOYSA-N
MW483.43 g/mol
LogP6.11
Rot. Bonds7

About 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid

4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid (PubChem CID 4246045) has the molecular formula C24H23BrN2O2S and a molecular weight of 483.43 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid
PubChem CID4246045
Molecular FormulaC24H23BrN2O2S
Molecular Weight483.43 g/mol
Exact Mass482.07
IUPAC Name4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid
SMILESCCc1ccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H23BrN2O2S/c1-2-17-7-13-22(14-8-17)26-24(30)27(16-19-5-11-21(25)12-6-19)15-18-3-9-20(10-4-18)23(28)29/h3-14H,2,15-16H2,1H3,(H,26,30)(H,28,29)
InChIKeyWVXYZLIJPNUVMA-UHFFFAOYSA-N
XLogP6.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid (CID 4246045) is 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid is CCc1ccc(NC(=S)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The InChIKey is WVXYZLIJPNUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2S/c1-2-17-7-13-22(14-8-17)26-24(30)27(16-19-5-11-21(25)12-6-19)15-18-3-9-20(10-4-18)23(28)29/h3-14H,2,15-16H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid?
4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid has a molecular weight of 483.43 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)methyl-[(4-ethylphenyl)carbamothioyl]amino]methyl]benzoic acid is sourced from PubChem (CID 4246045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).