N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C16H17FN4S — CID 895726

IUPACN-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C16H17FN4S/c17-13-4-3-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,19,22)
InChIKeyDBLBNXRGLQJJDG-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.74
Rot. Bonds2

About N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 895726) has the molecular formula C16H17FN4S and a molecular weight of 316.41 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID895726
Molecular FormulaC16H17FN4S
Molecular Weight316.41 g/mol
Exact Mass316.12
IUPAC NameN-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C16H17FN4S/c17-13-4-3-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,19,22)
InChIKeyDBLBNXRGLQJJDG-UHFFFAOYSA-N
XLogP2.74
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.74
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-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 895726) is N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is Fc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is DBLBNXRGLQJJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S/c17-13-4-3-5-14(12-13)19-16(22)21-10-8-20(9-11-21)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,19,22).
What are the key properties of N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 316.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 895726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).