5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

C20H18F3N3O4S3 — CID 18536901

IUPAC5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c(SC)s1
InChIInChI=1S/C18H17N3O2S3.C2HF3O2/c1-24-18-15(11-16(25-18)17(19)20)21-26(22,23)14-9-7-13(8-10-14)12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-11,21H,1H3,(H3,19,20);(H,6,7)
InChIKeyMKVBZZJRDLTTPF-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.86
Rot. Bonds6

About 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid

5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 18536901) has the molecular formula C20H18F3N3O4S3 and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID18536901
Molecular FormulaC20H18F3N3O4S3
Molecular Weight517.58 g/mol
Exact Mass517.04
IUPAC Name5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c(SC)s1
InChIInChI=1S/C18H17N3O2S3.C2HF3O2/c1-24-18-15(11-16(25-18)17(19)20)21-26(22,23)14-9-7-13(8-10-14)12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-11,21H,1H3,(H3,19,20);(H,6,7)
InChIKeyMKVBZZJRDLTTPF-UHFFFAOYSA-N
XLogP4.86
TPSA133.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 18536901) is 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is MKVBZZJRDLTTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3.C2HF3O2/c1-24-18-15(11-16(25-18)17(19)20)21-26(22,23)14-9-7-13(8-10-14)12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-11,21H,1H3,(H3,19,20);(H,6,7).
What are the key properties of 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid?
5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18536901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).