4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid

C16H17N3O4S2 — CID 44564282

IUPAC4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)14-7-1-11(2-8-14)9-10-18-16(24)19-13-5-3-12(4-6-13)15(20)21/h1-8H,9-10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24)
InChIKeyLEVVVKHQSKYBMK-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.56
Rot. Bonds6

About 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid

4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid (PubChem CID 44564282) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid
PubChem CID44564282
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)14-7-1-11(2-8-14)9-10-18-16(24)19-13-5-3-12(4-6-13)15(20)21/h1-8H,9-10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24)
InChIKeyLEVVVKHQSKYBMK-UHFFFAOYSA-N
XLogP1.56
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
The IUPAC name of 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid (CID 44564282) is 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
The canonical SMILES for 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid is NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
The InChIKey is LEVVVKHQSKYBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c17-25(22,23)14-7-1-11(2-8-14)9-10-18-16(24)19-13-5-3-12(4-6-13)15(20)21/h1-8H,9-10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24).
What are the key properties of 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid?
4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid has a molecular weight of 379.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 44564282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).