3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid

C23H20N2O3S — CID 2295216

IUPAC3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-15-12-13-18(22(27)28)14-19(15)24-23(29)25-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3,(H,27,28)(H2,24,25,26,29)
InChIKeyVLDWGCXFGSTSMO-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.34
Rot. Bonds5

About 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid

3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid (PubChem CID 2295216) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid
PubChem CID2295216
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-15-12-13-18(22(27)28)14-19(15)24-23(29)25-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3,(H,27,28)(H2,24,25,26,29)
InChIKeyVLDWGCXFGSTSMO-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid (CID 2295216) is 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid?
The InChIKey is VLDWGCXFGSTSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-15-12-13-18(22(27)28)14-19(15)24-23(29)25-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3,(H,27,28)(H2,24,25,26,29).
What are the key properties of 3-[(2,2-diphenylacetyl)carbamothioylamino]-4-methylbenzoic acid?
3-[(2,2-diphenylacetyl)carbamothioylamino]-4-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]-4-methylbenzoic acid is sourced from PubChem (CID 2295216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).