5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

C17H15F3N4O2S2 — CID 18537040

IUPAC5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(-c2ncc(-c3ccccc3)[nH]2)c(SC)s1
InChIInChI=1S/C15H14N4S2.C2HF3O2/c1-20-15-10(7-12(21-15)13(16)17)14-18-8-11(19-14)9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-8H,1H3,(H3,16,17)(H,18,19);(H,6,7)
InChIKeyISOJVCYJLHGBMO-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.44
Rot. Bonds4

About 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 18537040) has the molecular formula C17H15F3N4O2S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID18537040
Molecular FormulaC17H15F3N4O2S2
Molecular Weight428.46 g/mol
Exact Mass428.06
IUPAC Name5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(-c2ncc(-c3ccccc3)[nH]2)c(SC)s1
InChIInChI=1S/C15H14N4S2.C2HF3O2/c1-20-15-10(7-12(21-15)13(16)17)14-18-8-11(19-14)9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-8H,1H3,(H3,16,17)(H,18,19);(H,6,7)
InChIKeyISOJVCYJLHGBMO-UHFFFAOYSA-N
XLogP4.44
TPSA115.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 18537040) is 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(-c2ncc(-c3ccccc3)[nH]2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is ISOJVCYJLHGBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S2.C2HF3O2/c1-20-15-10(7-12(21-15)13(16)17)14-18-8-11(19-14)9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-8H,1H3,(H3,16,17)(H,18,19);(H,6,7).
What are the key properties of 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-(5-phenyl-1H-imidazol-2-yl)thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18537040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).