but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

C20H25F3N6O4S — CID 70393668

About but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 70393668) has the molecular formula C20H25F3N6O4S and a molecular weight of 502.52 g/mol. Its IUPAC name is but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
• PubChem CID: 70393668
• Molecular Formula: C20H25F3N6O4S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.16
• IUPAC Name: but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
• SMILES: Cn1ccnc1CCCCSc1cccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C16H21F3N6S.C4H4O4/c1-25-9-8-21-13(25)6-2-3-10-26-14-7-4-5-12(23-14)24-15(20)22-11-16(17,18)19;5-3(6)1-2-4(7)8/h4-5,7-9H,2-3,6,10-11H2,1H3,(H3,20,22,23,24);1-2H,(H,5,6)(H,7,8)
• InChIKey: KVFKJKSIRIUUMM-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 155.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	2.93
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?

The IUPAC name of but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (CID 70393668) is but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.

What is the SMILES notation for but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?

The canonical SMILES for but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is Cn1ccnc1CCCCSc1cccc(N/C(N)=N/CC(F)(F)F)n1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?

The InChIKey is KVFKJKSIRIUUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6S.C4H4O4/c1-25-9-8-21-13(25)6-2-3-10-26-14-7-4-5-12(23-14)24-15(20)22-11-16(17,18)19;5-3(6)1-2-4(7)8/h4-5,7-9H,2-3,6,10-11H2,1H3,(H3,20,22,23,24);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?

but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 502.52 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 70393668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).