4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid

C20H16N2O4S2 — CID 171390812

IUPAC4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)O)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H16N2O4S2/c23-19(18-9-5-4-8-17(18)14-6-2-1-3-7-14)22-20(27)21-15-10-12-16(13-11-15)28(24,25)26/h1-13H,(H,24,25,26)(H2,21,22,23,27)
InChIKeyYUXMFGOPSZCMOC-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.73
Rot. Bonds4

About 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid

4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid (PubChem CID 171390812) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid
PubChem CID171390812
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)O)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C20H16N2O4S2/c23-19(18-9-5-4-8-17(18)14-6-2-1-3-7-14)22-20(27)21-15-10-12-16(13-11-15)28(24,25)26/h1-13H,(H,24,25,26)(H2,21,22,23,27)
InChIKeyYUXMFGOPSZCMOC-UHFFFAOYSA-N
XLogP3.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17160307
[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7304437
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 3252743
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4950344

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid?
The IUPAC name of 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid (CID 171390812) is 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid?
The canonical SMILES for 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid is O=C(NC(=S)Nc1ccc(S(=O)(=O)O)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid?
The InChIKey is YUXMFGOPSZCMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c23-19(18-9-5-4-8-17(18)14-6-2-1-3-7-14)22-20(27)21-15-10-12-16(13-11-15)28(24,25)26/h1-13H,(H,24,25,26)(H2,21,22,23,27).
What are the key properties of 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid?
4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid has a molecular weight of 412.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid is sourced from PubChem (CID 171390812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).