N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide

C13H8F6N2O2S2 — CID 2804627

IUPACN'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide
SMILESNC(=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C13H8F6N2O2S2/c14-12(15,16)7-4-8(13(17,18)19)6-9(5-7)25(22,23)21-11(20)10-2-1-3-24-10/h1-6H,(H2,20,21)
InChIKeyKMNAPCKRQYNMOV-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.88
Rot. Bonds3

About N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide

N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide (PubChem CID 2804627) has the molecular formula C13H8F6N2O2S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide
PubChem CID2804627
Molecular FormulaC13H8F6N2O2S2
Molecular Weight402.34 g/mol
Exact Mass401.99
IUPAC NameN'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide
SMILESNC(=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
InChIInChI=1S/C13H8F6N2O2S2/c14-12(15,16)7-4-8(13(17,18)19)6-9(5-7)25(22,23)21-11(20)10-2-1-3-24-10/h1-6H,(H2,20,21)
InChIKeyKMNAPCKRQYNMOV-UHFFFAOYSA-N
XLogP3.88
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide?
The IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide (CID 2804627) is N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide.
What is the SMILES notation for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide?
The canonical SMILES for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide is NC(=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1.
What is the InChIKey of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide?
The InChIKey is KMNAPCKRQYNMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O2S2/c14-12(15,16)7-4-8(13(17,18)19)6-9(5-7)25(22,23)21-11(20)10-2-1-3-24-10/h1-6H,(H2,20,21).
What are the key properties of N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide?
N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide has a molecular weight of 402.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 2804627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).