sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide

C41H48BrN14NaO5S5 — CID 158995771

About sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide

sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide (PubChem CID 158995771) has the molecular formula C41H48BrN14NaO5S5 and a molecular weight of 1080.16 g/mol. Its IUPAC name is sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide.

Molecular Properties

• Compound Name: sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide
• PubChem CID: 158995771
• Molecular Formula: C41H48BrN14NaO5S5
• Molecular Weight: 1080.16 g/mol
• Exact Mass: 1078.16
• IUPAC Name: sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide
• SMILES: Br.C.CS(=O)(=O)c1nccc(-c2csc(N)n2)n1.CSc1nccc(-c2csc(N)n2)n1.Cc1cc(C)cc(N)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(N)n3)n2)c1.O=CO[O-].[Na+]
• InChI: InChI=1S/C15H15N5S.C8H8N4O2S2.C8H8N4S2.C8H11N.CH2O3.CH4.BrH.Na/c1-9-5-10(2)7-11(6-9)18-15-17-4-3-12(20-15)13-8-21-14(16)19-13;1-16(13,14)8-10-3-2-5(12-8)6-4-15-7(9)11-6;1-13-8-10-3-2-5(12-8)6-4-14-7(9)11-6;1-6-3-7(2)5-8(9)4-6;2-1-4-3;;;/h3-8H,1-2H3,(H2,16,19)(H,17,18,20);2-4H,1H3,(H2,9,11);2-4H,1H3,(H2,9,11);3-5H,9H2,1-2H3;1,3H;1H4;1H;/q;;;;;;;+1/p-1
• InChIKey: QWMHGODGZHAWSG-UHFFFAOYSA-M
• XLogP: 4.57
• TPSA: 315.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.16
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide?

The IUPAC name of sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide (CID 158995771) is sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide.

What is the SMILES notation for sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide?

The canonical SMILES for sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide is Br.C.CS(=O)(=O)c1nccc(-c2csc(N)n2)n1.CSc1nccc(-c2csc(N)n2)n1.Cc1cc(C)cc(N)c1.Cc1cc(C)cc(Nc2nccc(-c3csc(N)n3)n2)c1.O=CO[O-].[Na+].

What is the InChIKey of sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide?

The InChIKey is QWMHGODGZHAWSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N5S.C8H8N4O2S2.C8H8N4S2.C8H11N.CH2O3.CH4.BrH.Na/c1-9-5-10(2)7-11(6-9)18-15-17-4-3-12(20-15)13-8-21-14(16)19-13;1-16(13,14)8-10-3-2-5(12-8)6-4-15-7(9)11-6;1-13-8-10-3-2-5(12-8)6-4-14-7(9)11-6;1-6-3-7(2)5-8(9)4-6;2-1-4-3;;;/h3-8H,1-2H3,(H2,16,19)(H,17,18,20);2-4H,1H3,(H2,9,11);2-4H,1H3,(H2,9,11);3-5H,9H2,1-2H3;1,3H;1H4;1H;/q;;;;;;;+1/p-1.

What are the key properties of sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide?

sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide has a molecular weight of 1080.16 g/mol, XLogP of 4.57, 8 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3,5-dimethylaniline;4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine;methane;4-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine;4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-amine;oxido formate;hydrobromide is sourced from PubChem (CID 158995771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).