3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

C13H15N5O4S2 — CID 4073057

IUPAC3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C13H15N5O4S2/c14-24(21,22)10-3-1-8(2-4-10)17-13(23)18-11(12(19)20)5-9-6-15-7-16-9/h1-4,6-7,11H,5H2,(H,15,16)(H,19,20)(H2,14,21,22)(H2,17,18,23)
InChIKeyAVBKDDMBXOWRIO-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.04
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (PubChem CID 4073057) has the molecular formula C13H15N5O4S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
PubChem CID4073057
Molecular FormulaC13H15N5O4S2
Molecular Weight369.43 g/mol
Exact Mass369.06
IUPAC Name3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C13H15N5O4S2/c14-24(21,22)10-3-1-8(2-4-10)17-13(23)18-11(12(19)20)5-9-6-15-7-16-9/h1-4,6-7,11H,5H2,(H,15,16)(H,19,20)(H2,14,21,22)(H2,17,18,23)
InChIKeyAVBKDDMBXOWRIO-UHFFFAOYSA-N
XLogP0.04
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 10625697
3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid
CID 10026988
(2S)-2-[(4-fluorophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 30045335
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 30052227
(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 10594692
2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 4193013
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175665144
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
CID 162305209
CID 162305209
3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 67277167
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid (CID 4073057) is 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is NS(=O)(=O)c1ccc(NC(=S)NC(Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
The InChIKey is AVBKDDMBXOWRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S2/c14-24(21,22)10-3-1-8(2-4-10)17-13(23)18-11(12(19)20)5-9-6-15-7-16-9/h1-4,6-7,11H,5H2,(H,15,16)(H,19,20)(H2,14,21,22)(H2,17,18,23).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid has a molecular weight of 369.43 g/mol, XLogP of 0.04, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 4073057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).