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

C14H23N7O9S3 — CID 173353670

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

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 173353670) has the molecular formula C14H23N7O9S3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 173353670
• Molecular Formula: C14H23N7O9S3
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.07
• IUPAC Name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C8H15N7O2S3.C6H8O7/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: MTJSNQUICUNAME-UHFFFAOYSA-N
• XLogP: -2.02
• TPSA: 307.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	-2.02
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-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 173353670) is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

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

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

The InChIKey is MTJSNQUICUNAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2S3.C6H8O7/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 529.58 g/mol, XLogP of -2.02, 12 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-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173353670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).