N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide

C15H22N4S — CID 6810515

IUPACN-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCCCCCC1)c1ccccn1
InChIInChI=1S/C15H22N4S/c1-13(14-9-5-6-10-16-14)17-18-15(20)19-11-7-3-2-4-8-12-19/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,18,20)/b17-13-
InChIKeyOKKRFRRDNCUVRN-LGMDPLHJSA-N
MW290.44 g/mol
LogP2.95
Rot. Bonds2

About N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide

N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide (PubChem CID 6810515) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
PubChem CID6810515
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCCCCCC1)c1ccccn1
InChIInChI=1S/C15H22N4S/c1-13(14-9-5-6-10-16-14)17-18-15(20)19-11-7-3-2-4-8-12-19/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,18,20)/b17-13-
InChIKeyOKKRFRRDNCUVRN-LGMDPLHJSA-N
XLogP2.95
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide 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

gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
CID 50935686
CID 50935686
N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 5371093
N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide
CID 6400886
N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5371251
2-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide
CID 90674793
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
2-ethyl-N-(1-pyridin-2-ylethylideneamino)piperidine-1-carbothioamide
CID 5218260
N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
CID 42636950
N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463126
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide?
The IUPAC name of N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide (CID 6810515) is N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide.
What is the SMILES notation for N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide?
The canonical SMILES for N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide is C/C(=N/NC(=S)N1CCCCCCC1)c1ccccn1.
What is the InChIKey of N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide?
The InChIKey is OKKRFRRDNCUVRN-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H22N4S/c1-13(14-9-5-6-10-16-14)17-18-15(20)19-11-7-3-2-4-8-12-19/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,18,20)/b17-13-.
What are the key properties of N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide?
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide has a molecular weight of 290.44 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide is sourced from PubChem (CID 6810515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).