4-[(4-phenylphenyl)carbamothioyl]benzoic acid

C20H15NO2S — CID 154992313

IUPAC4-[(4-phenylphenyl)carbamothioyl]benzoic acid
SMILESO=C(O)c1ccc(C(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H15NO2S/c22-20(23)17-8-6-16(7-9-17)19(24)21-18-12-10-15(11-13-18)14-4-2-1-3-5-14/h1-13H,(H,21,24)(H,22,23)
InChIKeyFZPBSCLIRHYNET-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.84
Rot. Bonds4

About 4-[(4-phenylphenyl)carbamothioyl]benzoic acid

4-[(4-phenylphenyl)carbamothioyl]benzoic acid (PubChem CID 154992313) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[(4-phenylphenyl)carbamothioyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-phenylphenyl)carbamothioyl]benzoic acid
PubChem CID154992313
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Name4-[(4-phenylphenyl)carbamothioyl]benzoic acid
SMILESO=C(O)c1ccc(C(=S)Nc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H15NO2S/c22-20(23)17-8-6-16(7-9-17)19(24)21-18-12-10-15(11-13-18)14-4-2-1-3-5-14/h1-13H,(H,21,24)(H,22,23)
InChIKeyFZPBSCLIRHYNET-UHFFFAOYSA-N
XLogP4.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(pyridine-4-carbothioylamino)benzoic acid
CID 25218867
4-[(4-cyanobenzenecarbothioyl)amino]benzoic acid
CID 176658169
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
N-(4-anilinophenyl)-4-phenylbenzamide
CID 3363408
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-(4-phenylphenyl)acetamide
CID 19998
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
ethane;4-phenylbenzoic acid;propane
CID 156791718
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
4-[4-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 155193999

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylphenyl)carbamothioyl]benzoic acid?
The IUPAC name of 4-[(4-phenylphenyl)carbamothioyl]benzoic acid (CID 154992313) is 4-[(4-phenylphenyl)carbamothioyl]benzoic acid.
What is the SMILES notation for 4-[(4-phenylphenyl)carbamothioyl]benzoic acid?
The canonical SMILES for 4-[(4-phenylphenyl)carbamothioyl]benzoic acid is O=C(O)c1ccc(C(=S)Nc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-phenylphenyl)carbamothioyl]benzoic acid?
The InChIKey is FZPBSCLIRHYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S/c22-20(23)17-8-6-16(7-9-17)19(24)21-18-12-10-15(11-13-18)14-4-2-1-3-5-14/h1-13H,(H,21,24)(H,22,23).
What are the key properties of 4-[(4-phenylphenyl)carbamothioyl]benzoic acid?
4-[(4-phenylphenyl)carbamothioyl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylphenyl)carbamothioyl]benzoic acid is sourced from PubChem (CID 154992313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).