3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid

C12H21N7O7S3 — CID 175522529

About 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid (PubChem CID 175522529) has the molecular formula C12H21N7O7S3 and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid
• PubChem CID: 175522529
• Molecular Formula: C12H21N7O7S3
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.07
• IUPAC Name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid
• SMILES: NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C(O)CC(O)C(=O)O
• InChI: InChI=1S/C8H15N7O2S3.C4H6O5/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;5-2(4(8)9)1-3(6)7/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);2,5H,1H2,(H,6,7)(H,8,9)
• InChIKey: KTROXXVDJYHBMW-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 270.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid?

The IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid (CID 175522529) is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid.

What is the SMILES notation for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid?

The canonical SMILES for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid is NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C(O)CC(O)C(=O)O.

What is the InChIKey of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid?

The InChIKey is KTROXXVDJYHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2S3.C4H6O5/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;5-2(4(8)9)1-3(6)7/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);2,5H,1H2,(H,6,7)(H,8,9).

What are the key properties of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid?

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid has a molecular weight of 471.54 g/mol, XLogP of -1.86, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxybutanedioic acid is sourced from PubChem (CID 175522529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).