1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine

C11H16F3N9S2 — CID 21298796

About 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine

1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 21298796) has the molecular formula C11H16F3N9S2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
• PubChem CID: 21298796
• Molecular Formula: C11H16F3N9S2
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.09
• IUPAC Name: 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
• SMILES: C/N=C(\NC#N)NCCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1
• InChI: InChI=1S/C11H16F3N9S2/c1-17-9(20-6-15)18-2-3-24-4-7-21-10(25-23-7)22-8(16)19-5-11(12,13)14/h2-5H2,1H3,(H2,17,18,20)(H3,16,19,21,22,23)
• InChIKey: KXHWJHDRMZWFKE-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	0.71
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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?

The IUPAC name of 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (CID 21298796) is 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.

What is the SMILES notation for 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?

The canonical SMILES for 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1.

What is the InChIKey of 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?

The InChIKey is KXHWJHDRMZWFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N9S2/c1-17-9(20-6-15)18-2-3-24-4-7-21-10(25-23-7)22-8(16)19-5-11(12,13)14/h2-5H2,1H3,(H2,17,18,20)(H3,16,19,21,22,23).

What are the key properties of 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?

1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 395.44 g/mol, XLogP of 0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 21298796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).