4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide

C16H18N6S — CID 25112862

IUPAC4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
SMILESS=C(N/N=C/c1ccccn1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N6S/c23-16(20-19-13-14-5-1-3-7-17-14)22-11-9-21(10-12-22)15-6-2-4-8-18-15/h1-8,13H,9-12H2,(H,20,23)/b19-13+
InChIKeyQLGABAIYSXWVFZ-CPNJWEJPSA-N
MW326.43 g/mol
LogP1.51
Rot. Bonds3

About 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide

4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide (PubChem CID 25112862) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
PubChem CID25112862
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
SMILESS=C(N/N=C/c1ccccn1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N6S/c23-16(20-19-13-14-5-1-3-7-17-14)22-11-9-21(10-12-22)15-6-2-4-8-18-15/h1-8,13H,9-12H2,(H,20,23)/b19-13+
InChIKeyQLGABAIYSXWVFZ-CPNJWEJPSA-N
XLogP1.51
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.51
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-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 155561975
4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
CID 5464857
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide
CID 175705075
N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 89140367
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
CID 3525121
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide (CID 25112862) is 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide is S=C(N/N=C/c1ccccn1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The InChIKey is QLGABAIYSXWVFZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H18N6S/c23-16(20-19-13-14-5-1-3-7-17-14)22-11-9-21(10-12-22)15-6-2-4-8-18-15/h1-8,13H,9-12H2,(H,20,23)/b19-13+.
What are the key properties of 4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide has a molecular weight of 326.43 g/mol, XLogP of 1.51, 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-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 25112862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).