2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid

C22H18N2O3S — CID 4504563

IUPAC2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N2O3S/c25-20(24-22(28)23-18-14-8-7-13-17(18)21(26)27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,26,27)(H2,23,24,25,28)
InChIKeySJGXKCIAKKDZRK-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.03
Rot. Bonds5

About 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid

2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid (PubChem CID 4504563) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
PubChem CID4504563
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N2O3S/c25-20(24-22(28)23-18-14-8-7-13-17(18)21(26)27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,26,27)(H2,23,24,25,28)
InChIKeySJGXKCIAKKDZRK-UHFFFAOYSA-N
XLogP4.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyl-N-[(2-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17151042
N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1345142
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
2,2-diphenyl-N-(pyridin-2-ylcarbamothioyl)acetamide
CID 920575
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid
CID 139229874
2-[[(2R)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 61157364
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 21212588
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048122

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid (CID 4504563) is 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid is O=C(O)c1ccccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
The InChIKey is SJGXKCIAKKDZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c25-20(24-22(28)23-18-14-8-7-13-17(18)21(26)27)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,26,27)(H2,23,24,25,28).
What are the key properties of 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4504563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).