5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide

C12H19N5S — CID 175705075

IUPAC5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide
SMILESNNC(=S)N1CCCN(c2ccccn2)CCC1
InChIInChI=1S/C12H19N5S/c13-15-12(18)17-9-3-7-16(8-4-10-17)11-5-1-2-6-14-11/h1-2,5-6H,3-4,7-10,13H2,(H,15,18)
InChIKeySPTJAYGKJAQELO-UHFFFAOYSA-N
MW265.39 g/mol
LogP0.73
Rot. Bonds1

About 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide

5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide (PubChem CID 175705075) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide.

Molecular Properties

Compound Name5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide
PubChem CID175705075
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide
SMILESNNC(=S)N1CCCN(c2ccccn2)CCC1
InChIInChI=1S/C12H19N5S/c13-15-12(18)17-9-3-7-16(8-4-10-17)11-5-1-2-6-14-11/h1-2,5-6H,3-4,7-10,13H2,(H,15,18)
InChIKeySPTJAYGKJAQELO-UHFFFAOYSA-N
XLogP0.73
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 25112862
N-(2-amino-2-sulfanylideneethyl)-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 43316315
4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
CID 5464857
N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 89140367
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane
CID 142175555
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-9-pyridin-2-yl-3,9-diazaspiro[5.5]undecane-3-carbothioamide
CID 163213863
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide?
The IUPAC name of 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide (CID 175705075) is 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide.
What is the SMILES notation for 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide?
The canonical SMILES for 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide is NNC(=S)N1CCCN(c2ccccn2)CCC1.
What is the InChIKey of 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide?
The InChIKey is SPTJAYGKJAQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c13-15-12(18)17-9-3-7-16(8-4-10-17)11-5-1-2-6-14-11/h1-2,5-6H,3-4,7-10,13H2,(H,15,18).
What are the key properties of 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide?
5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide has a molecular weight of 265.39 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide is sourced from PubChem (CID 175705075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).