N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide

C16H15F2N3O2S — CID 2990816

IUPACN-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H15F2N3O2S/c17-11-8-12(18)10-13(9-11)19-16(24)21-5-3-20(4-6-21)15(22)14-2-1-7-23-14/h1-2,7-10H,3-6H2,(H,19,24)
InChIKeyFLTHGDUAHACOLC-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.71
Rot. Bonds2

About N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide

N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 2990816) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
PubChem CID2990816
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC NameN-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H15F2N3O2S/c17-11-8-12(18)10-13(9-11)19-16(24)21-5-3-20(4-6-21)15(22)14-2-1-7-23-14/h1-2,7-10H,3-6H2,(H,19,24)
InChIKeyFLTHGDUAHACOLC-UHFFFAOYSA-N
XLogP2.71
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.71
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-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (CID 2990816) is N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide is O=C(c1ccco1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is FLTHGDUAHACOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c17-11-8-12(18)10-13(9-11)19-16(24)21-5-3-20(4-6-21)15(22)14-2-1-7-23-14/h1-2,7-10H,3-6H2,(H,19,24).
What are the key properties of N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 351.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2990816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).