2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid

C22H17ClN2O3S — CID 1329168

IUPAC2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl
InChIInChI=1S/C22H17ClN2O3S/c23-18-12-11-16(13-17(18)21(27)28)24-22(29)25-20(26)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,27,28)(H2,24,25,26,29)
InChIKeyKFJXRBOAMJVJNS-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.68
Rot. Bonds5

About 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid

2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid (PubChem CID 1329168) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
PubChem CID1329168
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl
InChIInChI=1S/C22H17ClN2O3S/c23-18-12-11-16(13-17(18)21(27)28)24-22(29)25-20(26)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,27,28)(H2,24,25,26,29)
InChIKeyKFJXRBOAMJVJNS-UHFFFAOYSA-N
XLogP4.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.68
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

N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 4504563
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 3965357
N-[(3-acetylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1346261
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 4506898
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid (CID 1329168) is 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid is O=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
The InChIKey is KFJXRBOAMJVJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c23-18-12-11-16(13-17(18)21(27)28)24-22(29)25-20(26)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,27,28)(H2,24,25,26,29).
What are the key properties of 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid?
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid has a molecular weight of 424.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1329168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).