2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid

C19H14N2O3S — CID 951453

IUPAC2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C19H14N2O3S/c22-17(14-10-9-12-5-1-2-6-13(12)11-14)21-19(25)20-16-8-4-3-7-15(16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25)
InChIKeyPZUXRAANMXMLMS-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.66
Rot. Bonds3

About 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid

2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid (PubChem CID 951453) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid
PubChem CID951453
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C19H14N2O3S/c22-17(14-10-9-12-5-1-2-6-13(12)11-14)21-19(25)20-16-8-4-3-7-15(16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25)
InChIKeyPZUXRAANMXMLMS-UHFFFAOYSA-N
XLogP3.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.66
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 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid (CID 951453) is 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid is O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
The InChIKey is PZUXRAANMXMLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-17(14-10-9-12-5-1-2-6-13(12)11-14)21-19(25)20-16-8-4-3-7-15(16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25).
What are the key properties of 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid?
2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalene-2-carbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 951453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).