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

C16H16ClFN4S — CID 1236049

IUPACN-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C16H16ClFN4S/c17-13-11-12(4-5-14(13)18)20-16(23)22-9-7-21(8-10-22)15-3-1-2-6-19-15/h1-6,11H,7-10H2,(H,20,23)
InChIKeyHTDYNFXZIOKZEV-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.39
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 1236049) has the molecular formula C16H16ClFN4S and a molecular weight of 350.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID1236049
Molecular FormulaC16H16ClFN4S
Molecular Weight350.85 g/mol
Exact Mass350.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C16H16ClFN4S/c17-13-11-12(4-5-14(13)18)20-16(23)22-9-7-21(8-10-22)15-3-1-2-6-19-15/h1-6,11H,7-10H2,(H,20,23)
InChIKeyHTDYNFXZIOKZEV-UHFFFAOYSA-N
XLogP3.39
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.39
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-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 1236049) is N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is HTDYNFXZIOKZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4S/c17-13-11-12(4-5-14(13)18)20-16(23)22-9-7-21(8-10-22)15-3-1-2-6-19-15/h1-6,11H,7-10H2,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 350.85 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 1236049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).