(2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

C10H13N3O4S2 — CID 10590553

IUPAC(2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C10H13N3O4S2/c1-6(9(14)15)12-10(18)13-7-2-4-8(5-3-7)19(11,16)17/h2-6H,1H3,(H,14,15)(H2,11,16,17)(H2,12,13,18)/t6-/m0/s1
InChIKeyCVPIODMUJGOHDH-LURJTMIESA-N
MW303.37 g/mol
LogP0.09
Rot. Bonds4

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

(2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (PubChem CID 10590553) has the molecular formula C10H13N3O4S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
PubChem CID10590553
Molecular FormulaC10H13N3O4S2
Molecular Weight303.37 g/mol
Exact Mass303.03
IUPAC Name(2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C10H13N3O4S2/c1-6(9(14)15)12-10(18)13-7-2-4-8(5-3-7)19(11,16)17/h2-6H,1H3,(H,14,15)(H2,11,16,17)(H2,12,13,18)/t6-/m0/s1
InChIKeyCVPIODMUJGOHDH-LURJTMIESA-N
XLogP0.09
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.09
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 (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (CID 10590553) is (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is C[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The InChIKey is CVPIODMUJGOHDH-LURJTMIESA-N. The full InChI is InChI=1S/C10H13N3O4S2/c1-6(9(14)15)12-10(18)13-7-2-4-8(5-3-7)19(11,16)17/h2-6H,1H3,(H,14,15)(H2,11,16,17)(H2,12,13,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
(2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid has a molecular weight of 303.37 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 10590553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).