gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide

C14H20GaN4S+3 — CID 50910578

IUPACgallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
SMILESCC(=NNC(=S)N1CCCCCC1)c1ccccn1.[Ga+3]
InChIInChI=1S/C14H20N4S.Ga/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19);/q;+3
InChIKeyNSMYTNVGZUHZPQ-UHFFFAOYSA-N
MW346.13 g/mol
LogP2.18
Rot. Bonds2

About gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide

gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide (PubChem CID 50910578) has the molecular formula C14H20GaN4S+3 and a molecular weight of 346.13 g/mol. Its IUPAC name is gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide.

Molecular Properties

Compound Namegallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
PubChem CID50910578
Molecular FormulaC14H20GaN4S+3
Molecular Weight346.13 g/mol
Exact Mass345.06
IUPAC Namegallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
SMILESCC(=NNC(=S)N1CCCCCC1)c1ccccn1.[Ga+3]
InChIInChI=1S/C14H20N4S.Ga/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19);/q;+3
InChIKeyNSMYTNVGZUHZPQ-UHFFFAOYSA-N
XLogP2.18
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.18
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'}

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Related Compounds

N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
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 gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide?
The IUPAC name of gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide (CID 50910578) is gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide.
What is the SMILES notation for gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide?
The canonical SMILES for gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide is CC(=NNC(=S)N1CCCCCC1)c1ccccn1.[Ga+3].
What is the InChIKey of gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide?
The InChIKey is NSMYTNVGZUHZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S.Ga/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18;/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19);/q;+3.
What are the key properties of gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide?
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide has a molecular weight of 346.13 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide is sourced from PubChem (CID 50910578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).