N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide

C13H19N5S — CID 6400886

IUPACN-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCCCCC1)c1cccnn1
InChIInChI=1S/C13H19N5S/c1-11(12-7-6-8-14-16-12)15-17-13(19)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3,(H,17,19)/b15-11-
InChIKeyUTVLWNOHFQGFIY-PTNGSMBKSA-N
MW277.40 g/mol
LogP1.95
Rot. Bonds2

About N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide

N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide (PubChem CID 6400886) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide
PubChem CID6400886
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC NameN-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCCCCC1)c1cccnn1
InChIInChI=1S/C13H19N5S/c1-11(12-7-6-8-14-16-12)15-17-13(19)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3,(H,17,19)/b15-11-
InChIKeyUTVLWNOHFQGFIY-PTNGSMBKSA-N
XLogP1.95
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
CID 50935686
CID 50935686
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463126
N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5371251
N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463077
N-[[(2-aminophenyl)-pyridazin-3-ylmethylidene]amino]-4-methylpiperazine-1-carbothioamide
CID 74926915
N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 5371093
N-(1-pyridazin-3-ylethylidene)hydroxylamine
CID 137185184
N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide
CID 73212740
2-ethyl-N-(1-pyridin-2-ylethylideneamino)piperidine-1-carbothioamide
CID 5218260

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide?
The IUPAC name of N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide (CID 6400886) is N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide.
What is the SMILES notation for N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide?
The canonical SMILES for N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide is C/C(=N/NC(=S)N1CCCCCC1)c1cccnn1.
What is the InChIKey of N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide?
The InChIKey is UTVLWNOHFQGFIY-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H19N5S/c1-11(12-7-6-8-14-16-12)15-17-13(19)18-9-4-2-3-5-10-18/h6-8H,2-5,9-10H2,1H3,(H,17,19)/b15-11-.
What are the key properties of N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide?
N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide has a molecular weight of 277.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide is sourced from PubChem (CID 6400886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).