4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide

C20H18ClFN4S — CID 86591805

IUPAC4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C20H18ClFN4S/c21-14-1-6-17-18(13-14)23-8-7-19(17)25-9-11-26(12-10-25)20(27)24-16-4-2-15(22)3-5-16/h1-8,13H,9-12H2,(H,24,27)
InChIKeyYXNYQBSJQVMSRD-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.55
Rot. Bonds2

About 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide

4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 86591805) has the molecular formula C20H18ClFN4S and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
PubChem CID86591805
Molecular FormulaC20H18ClFN4S
Molecular Weight400.91 g/mol
Exact Mass400.09
IUPAC Name4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C20H18ClFN4S/c21-14-1-6-17-18(13-14)23-8-7-19(17)25-9-11-26(12-10-25)20(27)24-16-4-2-15(22)3-5-16/h1-8,13H,9-12H2,(H,24,27)
InChIKeyYXNYQBSJQVMSRD-UHFFFAOYSA-N
XLogP4.55
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.55
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 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide (CID 86591805) is 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is YXNYQBSJQVMSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4S/c21-14-1-6-17-18(13-14)23-8-7-19(17)25-9-11-26(12-10-25)20(27)24-16-4-2-15(22)3-5-16/h1-8,13H,9-12H2,(H,24,27).
What are the key properties of 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide?
4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 400.91 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 86591805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).