2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide

C17H10F7N3O4S2 — CID 56601270

IUPAC2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide
SMILESO=C(N(C(=O)C(F)(F)F)c1ccc(S(=O)(=O)NC(=S)Nc2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C17H10F7N3O4S2/c18-9-1-3-10(4-2-9)25-15(32)26-33(30,31)12-7-5-11(6-8-12)27(13(28)16(19,20)21)14(29)17(22,23)24/h1-8H,(H2,25,26,32)
InChIKeyWRHLHYSKTPRBSM-UHFFFAOYSA-N
MW517.40 g/mol
LogP3.49
Rot. Bonds4

About 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide

2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide (PubChem CID 56601270) has the molecular formula C17H10F7N3O4S2 and a molecular weight of 517.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide
PubChem CID56601270
Molecular FormulaC17H10F7N3O4S2
Molecular Weight517.40 g/mol
Exact Mass517.00
IUPAC Name2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide
SMILESO=C(N(C(=O)C(F)(F)F)c1ccc(S(=O)(=O)NC(=S)Nc2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C17H10F7N3O4S2/c18-9-1-3-10(4-2-9)25-15(32)26-33(30,31)12-7-5-11(6-8-12)27(13(28)16(19,20)21)14(29)17(22,23)24/h1-8H,(H2,25,26,32)
InChIKeyWRHLHYSKTPRBSM-UHFFFAOYSA-N
XLogP3.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide (CID 56601270) is 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide is O=C(N(C(=O)C(F)(F)F)c1ccc(S(=O)(=O)NC(=S)Nc2ccc(F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide?
The InChIKey is WRHLHYSKTPRBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F7N3O4S2/c18-9-1-3-10(4-2-9)25-15(32)26-33(30,31)12-7-5-11(6-8-12)27(13(28)16(19,20)21)14(29)17(22,23)24/h1-8H,(H2,25,26,32).
What are the key properties of 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide?
2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide has a molecular weight of 517.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[(4-fluorophenyl)carbamothioylsulfamoyl]phenyl]-N-(2,2,2-trifluoroacetyl)acetamide is sourced from PubChem (CID 56601270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).