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

C16H16FN3O2S — CID 799927

IUPACN-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C16H16FN3O2S/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/h1-6,11H,7-10H2,(H,18,23)
InChIKeyOCFSLAGUOLKPSA-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.57
Rot. Bonds2

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

N-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 799927) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
PubChem CID799927
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC NameN-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C16H16FN3O2S/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/h1-6,11H,7-10H2,(H,18,23)
InChIKeyOCFSLAGUOLKPSA-UHFFFAOYSA-N
XLogP2.57
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.57
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-(furan-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (CID 799927) is N-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(furan-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-(furan-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is OCFSLAGUOLKPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/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/h1-6,11H,7-10H2,(H,18,23).
What are the key properties of N-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 333.39 g/mol, XLogP of 2.57, 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-(furan-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 799927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).