4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide

C21H22N6S — CID 5464857

IUPAC4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCN(c2ccccn2)CC1)c1cccc2cccnc12
InChIInChI=1S/C21H22N6S/c1-16(18-8-4-6-17-7-5-11-23-20(17)18)24-25-21(28)27-14-12-26(13-15-27)19-9-2-3-10-22-19/h2-11H,12-15H2,1H3,(H,25,28)/b24-16-
InChIKeyNGNGDVSSBXKDOU-JLPGSUDCSA-N
MW390.52 g/mol
LogP3.05
Rot. Bonds3

About 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide

4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide (PubChem CID 5464857) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
PubChem CID5464857
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCN(c2ccccn2)CC1)c1cccc2cccnc12
InChIInChI=1S/C21H22N6S/c1-16(18-8-4-6-17-7-5-11-23-20(17)18)24-25-21(28)27-14-12-26(13-15-27)19-9-2-3-10-22-19/h2-11H,12-15H2,1H3,(H,25,28)/b24-16-
InChIKeyNGNGDVSSBXKDOU-JLPGSUDCSA-N
XLogP3.05
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 25112862
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5371251
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide
CID 175705075
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463077
CID 50935686
CID 50935686
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide (CID 5464857) is 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide is C/C(=N/NC(=S)N1CCN(c2ccccn2)CC1)c1cccc2cccnc12.
What is the InChIKey of 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide?
The InChIKey is NGNGDVSSBXKDOU-JLPGSUDCSA-N. The full InChI is InChI=1S/C21H22N6S/c1-16(18-8-4-6-17-7-5-11-23-20(17)18)24-25-21(28)27-14-12-26(13-15-27)19-9-2-3-10-22-19/h2-11H,12-15H2,1H3,(H,25,28)/b24-16-.
What are the key properties of 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide?
4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide has a molecular weight of 390.52 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 5464857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).