[[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)

C17H24N8O9S2 — CID 70544691

About [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)

[[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid) (PubChem CID 70544691) has the molecular formula C17H24N8O9S2 and a molecular weight of 548.56 g/mol. Its IUPAC name is [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid).

Molecular Properties

• Compound Name: [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)
• PubChem CID: 70544691
• Molecular Formula: C17H24N8O9S2
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.11
• IUPAC Name: [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)
• SMILES: NC(=O)NN=C(N)CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C9H16N8OS2.2C4H4O4/c10-6(16-17-8(13)18)1-2-19-3-5-4-20-9(14-5)15-7(11)12;2*5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,10,16)(H3,13,17,18)(H4,11,12,14,15);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: HPLNWAWESSFLFY-SPIKMXEPSA-N
• XLogP: -0.96
• TPSA: 319.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)?

The IUPAC name of [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid) (CID 70544691) is [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid).

What is the SMILES notation for [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)?

The canonical SMILES for [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid) is NC(=O)NN=C(N)CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)?

The InChIKey is HPLNWAWESSFLFY-SPIKMXEPSA-N. The full InChI is InChI=1S/C9H16N8OS2.2C4H4O4/c10-6(16-17-8(13)18)1-2-19-3-5-4-20-9(14-5)15-7(11)12;2*5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,10,16)(H3,13,17,18)(H4,11,12,14,15);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.

What are the key properties of [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid)?

[[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid) has a molecular weight of 548.56 g/mol, XLogP of -0.96, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-amino-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propylidene]amino]urea;bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 70544691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).