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

C10H13N3O4S2 — CID 10494655

IUPAC3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C10H13N3O4S2/c11-19(16,17)8-3-1-7(2-4-8)13-10(18)12-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,11,16,17)(H2,12,13,18)
InChIKeyFQRCVIJHGCLTJK-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.10
Rot. Bonds5

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

3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (PubChem CID 10494655) has the molecular formula C10H13N3O4S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
PubChem CID10494655
Molecular FormulaC10H13N3O4S2
Molecular Weight303.37 g/mol
Exact Mass303.03
IUPAC Name3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C10H13N3O4S2/c11-19(16,17)8-3-1-7(2-4-8)13-10(18)12-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,11,16,17)(H2,12,13,18)
InChIKeyFQRCVIJHGCLTJK-UHFFFAOYSA-N
XLogP0.10
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-{[(propionylamino)carbothioyl]amino}benzenesulfonamide
CID 1015217
3-{[(3-Fluoroanilino)carbothioyl]amino}propanoic acid
CID 2730333
[3-(4-Sulfamoyl-phenyl)-thioureido]-acetic acid
CID 10850981
1-Cyclopropyl-3-(4-sulfamoylphenyl)thiourea
CID 891589
1-Cyclohexyl-3-(4-sulfamoylphenyl)thiourea
CID 892446
N-{oxo[(4-sulfamoylphenyl)amino]acetyl}-beta-alanine
CID 1898408
N-[({4-[(isopropylamino)sulfonyl]phenyl}amino)carbonothioyl]propanamide
CID 2221969
4-({[(3-Isopropoxypropyl)amino]carbothioyl}amino)benzenesulfonamide
CID 2716725
1-(3-Ethoxypropyl)-3-(4-sulfamoylphenyl)thiourea
CID 2716728
(S)-2-[3-(4-Sulfamoyl-phenyl)-thioureido]-succinamic acid
CID 10088969
4-[3-(4-Sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10495711
(S)-4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10497717

Frequently Asked Questions

What is the IUPAC name of 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (CID 10494655) is 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The InChIKey is FQRCVIJHGCLTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S2/c11-19(16,17)8-3-1-7(2-4-8)13-10(18)12-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,11,16,17)(H2,12,13,18).
What are the key properties of 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid has a molecular weight of 303.37 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 10494655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).