3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

C16H17N3O4S2 — CID 3525535

IUPAC3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)13-8-6-12(7-9-13)18-16(24)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24)
InChIKeyXLMNAJDPYXDADN-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.32
Rot. Bonds6

About 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (PubChem CID 3525535) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
PubChem CID3525535
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17N3O4S2/c17-25(22,23)13-8-6-12(7-9-13)18-16(24)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24)
InChIKeyXLMNAJDPYXDADN-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (CID 3525535) is 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is NS(=O)(=O)c1ccc(NC(=S)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The InChIKey is XLMNAJDPYXDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c17-25(22,23)13-8-6-12(7-9-13)18-16(24)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,17,22,23)(H2,18,19,24).
What are the key properties of 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid has a molecular weight of 379.46 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 3525535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).