N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

C16H20FN3O2S — CID 2909926

IUPACN-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O2S/c17-12-3-5-13(6-4-12)18-16(23)20-9-7-19(8-10-20)15(21)14-2-1-11-22-14/h3-6,14H,1-2,7-11H2,(H,18,23)
InChIKeyYFEHTBDPQOLLAF-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.85
Rot. Bonds2

About N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 2909926) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
PubChem CID2909926
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC NameN-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O2S/c17-12-3-5-13(6-4-12)18-16(23)20-9-7-19(8-10-20)15(21)14-2-1-11-22-14/h3-6,14H,1-2,7-11H2,(H,18,23)
InChIKeyYFEHTBDPQOLLAF-UHFFFAOYSA-N
XLogP1.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.85
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-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (CID 2909926) is N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is YFEHTBDPQOLLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c17-12-3-5-13(6-4-12)18-16(23)20-9-7-19(8-10-20)15(21)14-2-1-11-22-14/h3-6,14H,1-2,7-11H2,(H,18,23).
What are the key properties of N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 337.42 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2909926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).