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

C11H14N4O5S2 — CID 10665257

IUPAC2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C11H14N4O5S2/c12-22(19,20)8-3-1-7(2-4-8)15-11(21)14-5-9(16)13-6-10(17)18/h1-4H,5-6H2,(H,13,16)(H,17,18)(H2,12,19,20)(H2,14,15,21)
InChIKeyWMOGOUSLGCJYBJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP-1.18
Rot. Bonds6

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

2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid (PubChem CID 10665257) has the molecular formula C11H14N4O5S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid
PubChem CID10665257
Molecular FormulaC11H14N4O5S2
Molecular Weight346.39 g/mol
Exact Mass346.04
IUPAC Name2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C11H14N4O5S2/c12-22(19,20)8-3-1-7(2-4-8)15-11(21)14-5-9(16)13-6-10(17)18/h1-4H,5-6H2,(H,13,16)(H,17,18)(H2,12,19,20)(H2,14,15,21)
InChIKeyWMOGOUSLGCJYBJ-UHFFFAOYSA-N
XLogP-1.18
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid (CID 10665257) is 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid is NS(=O)(=O)c1ccc(NC(=S)NCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid?
The InChIKey is WMOGOUSLGCJYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S2/c12-22(19,20)8-3-1-7(2-4-8)15-11(21)14-5-9(16)13-6-10(17)18/h1-4H,5-6H2,(H,13,16)(H,17,18)(H2,12,19,20)(H2,14,15,21).
What are the key properties of 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid?
2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid has a molecular weight of 346.39 g/mol, XLogP of -1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-sulfamoylphenyl)carbamothioylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 10665257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).