bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate

C14H16N9NiOS5+ — CID 50922195

About bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate

bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate (PubChem CID 50922195) has the molecular formula C14H16N9NiOS5+ and a molecular weight of 545.37 g/mol. Its IUPAC name is bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate.

Molecular Properties

• Compound Name: bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate
• PubChem CID: 50922195
• Molecular Formula: C14H16N9NiOS5+
• Molecular Weight: 545.37 g/mol
• Exact Mass: 543.94
• IUPAC Name: bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate
• SMILES: CO.N#C[S-].Nc1nc(-c2csc(N)n2)cs1.Nc1nc(-c2csc(N)n2)cs1.[Ni+2]
• InChI: InChI=1S/2C6H6N4S2.CHNS.CH4O.Ni/c2*7-5-9-3(1-11-5)4-2-12-6(8)10-4;2-1-3;1-2;/h2*1-2H,(H2,7,9)(H2,8,10);3H;2H,1H3;/q;;;;+2/p-1
• InChIKey: JVSLRTBFJNKMDI-UHFFFAOYSA-M
• XLogP: 2.48
• TPSA: 199.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.37
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate?

The IUPAC name of bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate (CID 50922195) is bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate.

What is the SMILES notation for bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate?

The canonical SMILES for bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate is CO.N#C[S-].Nc1nc(-c2csc(N)n2)cs1.Nc1nc(-c2csc(N)n2)cs1.[Ni+2].

What is the InChIKey of bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate?

The InChIKey is JVSLRTBFJNKMDI-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H6N4S2.CHNS.CH4O.Ni/c2*7-5-9-3(1-11-5)4-2-12-6(8)10-4;2-1-3;1-2;/h2*1-2H,(H2,7,9)(H2,8,10);3H;2H,1H3;/q;;;;+2/p-1.

What are the key properties of bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate?

bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate has a molecular weight of 545.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-amine);methanol;nickel(2+);thiocyanate is sourced from PubChem (CID 50922195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).