3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid

C20H16N2O3S — CID 1302088

IUPAC3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid
SMILESO=C(Cc1cccc2ccccc12)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H16N2O3S/c23-18(12-14-7-3-6-13-5-1-2-10-17(13)14)22-20(26)21-16-9-4-8-15(11-16)19(24)25/h1-11H,12H2,(H,24,25)(H2,21,22,23,26)
InChIKeySZLDWIUJKWIRAL-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.59
Rot. Bonds4

About 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid

3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid (PubChem CID 1302088) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid
PubChem CID1302088
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid
SMILESO=C(Cc1cccc2ccccc12)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H16N2O3S/c23-18(12-14-7-3-6-13-5-1-2-10-17(13)14)22-20(26)21-16-9-4-8-15(11-16)19(24)25/h1-11H,12H2,(H,24,25)(H2,21,22,23,26)
InChIKeySZLDWIUJKWIRAL-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid (CID 1302088) is 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid is O=C(Cc1cccc2ccccc12)NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid?
The InChIKey is SZLDWIUJKWIRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c23-18(12-14-7-3-6-13-5-1-2-10-17(13)14)22-20(26)21-16-9-4-8-15(11-16)19(24)25/h1-11H,12H2,(H,24,25)(H2,21,22,23,26).
What are the key properties of 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid?
3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid has a molecular weight of 364.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1302088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).