3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid

C23H20N2O3S — CID 1329154

IUPAC3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O
InChIInChI=1S/C23H20N2O3S/c1-15-18(22(27)28)13-8-14-19(15)24-23(29)25-21(26)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,1H3,(H,27,28)(H2,24,25,26,29)
InChIKeyGIJCDLWVQKOOTC-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.34
Rot. Bonds5

About 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid

3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid (PubChem CID 1329154) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid
PubChem CID1329154
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O
InChIInChI=1S/C23H20N2O3S/c1-15-18(22(27)28)13-8-14-19(15)24-23(29)25-21(26)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,1H3,(H,27,28)(H2,24,25,26,29)
InChIKeyGIJCDLWVQKOOTC-UHFFFAOYSA-N
XLogP4.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.34
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

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2-[3-(Naphthalene-2-carbonyl)-thioureido]-benzoic acid
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2-Methyl-3-[({2-[(phenylcarbonyl)amino]phenyl}carbonyl)amino]benzoic acid
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2'-[(3-Acetylphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 1379010
3-(Naphthalen-1-ylcarbamoylamino)benzoic acid
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CID 2953735

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid (CID 1329154) is 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid is Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O.
What is the InChIKey of 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is GIJCDLWVQKOOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-15-18(22(27)28)13-8-14-19(15)24-23(29)25-21(26)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20H,1H3,(H,27,28)(H2,24,25,26,29).
What are the key properties of 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid?
3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-diphenylacetyl)carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 1329154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).