2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid

C9H11N3O4S2 — CID 10850981

IUPAC2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCC(=O)O)cc1
InChIInChI=1S/C9H11N3O4S2/c10-18(15,16)7-3-1-6(2-4-7)12-9(17)11-5-8(13)14/h1-4H,5H2,(H,13,14)(H2,10,15,16)(H2,11,12,17)
InChIKeyMXCKAVLYUBTYOR-UHFFFAOYSA-N
MW289.34 g/mol
LogP-0.29
Rot. Bonds4

About 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid

2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid (PubChem CID 10850981) has the molecular formula C9H11N3O4S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid
PubChem CID10850981
Molecular FormulaC9H11N3O4S2
Molecular Weight289.34 g/mol
Exact Mass289.02
IUPAC Name2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCC(=O)O)cc1
InChIInChI=1S/C9H11N3O4S2/c10-18(15,16)7-3-1-6(2-4-7)12-9(17)11-5-8(13)14/h1-4H,5H2,(H,13,14)(H2,10,15,16)(H2,11,12,17)
InChIKeyMXCKAVLYUBTYOR-UHFFFAOYSA-N
XLogP-0.29
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-0.29
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 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
The IUPAC name of 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid (CID 10850981) is 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid.
What is the SMILES notation for 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
The canonical SMILES for 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid is NS(=O)(=O)c1ccc(NC(=S)NCC(=O)O)cc1.
What is the InChIKey of 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
The InChIKey is MXCKAVLYUBTYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S2/c10-18(15,16)7-3-1-6(2-4-7)12-9(17)11-5-8(13)14/h1-4H,5H2,(H,13,14)(H2,10,15,16)(H2,11,12,17).
What are the key properties of 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid?
2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid has a molecular weight of 289.34 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-sulfamoylphenyl)carbamothioylamino]acetic acid is sourced from PubChem (CID 10850981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).