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

C12H21N7O8S3 — CID 56652723

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

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid (PubChem CID 56652723) has the molecular formula C12H21N7O8S3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid
• PubChem CID: 56652723
• Molecular Formula: C12H21N7O8S3
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.06
• IUPAC Name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid
• SMILES: NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C8H15N7O2S3.C4H6O6/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;5-1(3(7)8)2(6)4(9)10/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: SEEHTURFMKEYOA-UHFFFAOYSA-N
• XLogP: -2.89
• TPSA: 290.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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;2,3-dihydroxybutanedioic acid?

The IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid (CID 56652723) is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid.

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

The canonical SMILES for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid is NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1.O=C(O)C(O)C(O)C(=O)O.

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

The InChIKey is SEEHTURFMKEYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2S3.C4H6O6/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;5-1(3(7)8)2(6)4(9)10/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1-2,5-6H,(H,7,8)(H,9,10).

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

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid has a molecular weight of 487.54 g/mol, XLogP of -2.89, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 56652723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).