4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

C16H18FN3O3S2 — CID 2441542

IUPAC4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C16H18FN3O3S2/c17-13-3-5-15(6-4-13)25(21,22)20-9-7-19(8-10-20)16(24)18-12-14-2-1-11-23-14/h1-6,11H,7-10,12H2,(H,18,24)
InChIKeyHCNSOSDRXQSHPF-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.80
Rot. Bonds4

About 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 2441542) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID2441542
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C16H18FN3O3S2/c17-13-3-5-15(6-4-13)25(21,22)20-9-7-19(8-10-20)16(24)18-12-14-2-1-11-23-14/h1-6,11H,7-10,12H2,(H,18,24)
InChIKeyHCNSOSDRXQSHPF-UHFFFAOYSA-N
XLogP1.80
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 1295876
N-(2-cyanoethyl)-4-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 60651720
N1-(furan-2-ylmethyl)-N2-((3-((4-methoxyphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 16194817
N-Furan-2-ylmethyl-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 645521
2-[(2-Benzenesulfonylamino-acetyl)-furan-2-ylmethyl-amino]-pentanoic acid cyclohexylamide
CID 646714
2-Benzenesulfonylamino-N-[(4-fluoro-benzylcarbamoyl)-methyl]-N-furan-2-ylmethyl-acetamide
CID 650385
N-Furan-2-ylmethyl-3-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 651865
2-{[2-(4-Fluoro-benzenesulfonylamino)-acetyl]-furan-2-ylmethyl-amino}-pentanoic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 655171
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1245803
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2107417
N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 2441538

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (CID 2441542) is 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccco2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is HCNSOSDRXQSHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c17-13-3-5-15(6-4-13)25(21,22)20-9-7-19(8-10-20)16(24)18-12-14-2-1-11-23-14/h1-6,11H,7-10,12H2,(H,18,24).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 383.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2441542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).