N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

C14H18FN3O2S2 — CID 2460829

IUPACN-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C14H18FN3O2S2/c15-11-1-5-13(6-2-11)22(19,20)18-9-7-17(8-10-18)14(21)16-12-3-4-12/h1-2,5-6,12H,3-4,7-10H2,(H,16,21)
InChIKeyWPGXGDSKHRIQGX-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.17
Rot. Bonds3

About N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2460829) has the molecular formula C14H18FN3O2S2 and a molecular weight of 343.45 g/mol. Its IUPAC name is N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2460829
Molecular FormulaC14H18FN3O2S2
Molecular Weight343.45 g/mol
Exact Mass343.08
IUPAC NameN-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C14H18FN3O2S2/c15-11-1-5-13(6-2-11)22(19,20)18-9-7-17(8-10-18)14(21)16-12-3-4-12/h1-2,5-6,12H,3-4,7-10H2,(H,16,21)
InChIKeyWPGXGDSKHRIQGX-UHFFFAOYSA-N
XLogP1.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 2460829) is N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is WPGXGDSKHRIQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S2/c15-11-1-5-13(6-2-11)22(19,20)18-9-7-17(8-10-18)14(21)16-12-3-4-12/h1-2,5-6,12H,3-4,7-10H2,(H,16,21).
What are the key properties of N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 343.45 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2460829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).