N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

C17H18F3N3O3S2 — CID 2449903

IUPACN-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C17H18F3N3O3S2/c18-17(19,20)13-3-1-5-15(11-13)28(24,25)23-8-6-22(7-9-23)16(27)21-12-14-4-2-10-26-14/h1-5,10-11H,6-9,12H2,(H,21,27)
InChIKeyDANLIXDJQJMOCH-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.68
Rot. Bonds4

About N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide

N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 2449903) has the molecular formula C17H18F3N3O3S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID2449903
Molecular FormulaC17H18F3N3O3S2
Molecular Weight433.48 g/mol
Exact Mass433.07
IUPAC NameN-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C17H18F3N3O3S2/c18-17(19,20)13-3-1-5-15(11-13)28(24,25)23-8-6-22(7-9-23)16(27)21-12-14-4-2-10-26-14/h1-5,10-11H,6-9,12H2,(H,21,27)
InChIKeyDANLIXDJQJMOCH-UHFFFAOYSA-N
XLogP2.68
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide (CID 2449903) is N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NCc2ccco2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is DANLIXDJQJMOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S2/c18-17(19,20)13-3-1-5-15(11-13)28(24,25)23-8-6-22(7-9-23)16(27)21-12-14-4-2-10-26-14/h1-5,10-11H,6-9,12H2,(H,21,27).
What are the key properties of N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide has a molecular weight of 433.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2449903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).