1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine

C12H21F2N7O2S3 — CID 21298867

About 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine

1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine (PubChem CID 21298867) has the molecular formula C12H21F2N7O2S3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine.

Molecular Properties

• Compound Name: 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
• PubChem CID: 21298867
• Molecular Formula: C12H21F2N7O2S3
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.09
• IUPAC Name: 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
• SMILES: C/N=C(/NCCSCc1csc(N/C(N)=N/CC(F)F)n1)NS(C)(=O)=O
• InChI: InChI=1S/C12H21F2N7O2S3/c1-16-11(21-26(2,22)23)17-3-4-24-6-8-7-25-12(19-8)20-10(15)18-5-9(13)14/h7,9H,3-6H2,1-2H3,(H2,16,17,21)(H3,15,18,19,20)
• InChIKey: LSPGBSJNMUHNIY-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 133.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?

The IUPAC name of 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine (CID 21298867) is 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine.

What is the SMILES notation for 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?

The canonical SMILES for 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine is C/N=C(/NCCSCc1csc(N/C(N)=N/CC(F)F)n1)NS(C)(=O)=O.

What is the InChIKey of 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?

The InChIKey is LSPGBSJNMUHNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N7O2S3/c1-16-11(21-26(2,22)23)17-3-4-24-6-8-7-25-12(19-8)20-10(15)18-5-9(13)14/h7,9H,3-6H2,1-2H3,(H2,16,17,21)(H3,15,18,19,20).

What are the key properties of 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?

1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine has a molecular weight of 429.54 g/mol, XLogP of 0.49, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine is sourced from PubChem (CID 21298867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).