1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine

C12H17ClF2N8S2 — CID 57096746

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

1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine (PubChem CID 57096746) has the molecular formula C12H17ClF2N8S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine.

Molecular Properties

• Compound Name: 1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine
• PubChem CID: 57096746
• Molecular Formula: C12H17ClF2N8S2
• Molecular Weight: 410.91 g/mol
• Exact Mass: 410.07
• IUPAC Name: 1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine
• SMILES: CN(CCSCc1csc(N/C(N)=N/CC(F)(F)Cl)n1)/C(N)=N/C#N
• InChI: InChI=1S/C12H17ClF2N8S2/c1-23(10(18)20-7-16)2-3-24-4-8-5-25-11(21-8)22-9(17)19-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,18,20)(H3,17,19,21,22)
• InChIKey: MHIMFQDMMSMZLT-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 128.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.91
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine?

The IUPAC name of 1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine (CID 57096746) is 1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine.

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

The canonical SMILES for 1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine is CN(CCSCc1csc(N/C(N)=N/CC(F)(F)Cl)n1)/C(N)=N/C#N.

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

The InChIKey is MHIMFQDMMSMZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N8S2/c1-23(10(18)20-7-16)2-3-24-4-8-5-25-11(21-8)22-9(17)19-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,18,20)(H3,17,19,21,22).

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

1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine has a molecular weight of 410.91 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[N'-(2-chloro-2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-cyano-1-methylguanidine is sourced from PubChem (CID 57096746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).