copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide

C13H18CuN4S+2 — CID 50910602

IUPACcopper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide
SMILESCc1cccc(C=NNC(=S)N2CCCCC2)n1.[Cu+2]
InChIInChI=1S/C13H18N4S.Cu/c1-11-6-5-7-12(15-11)10-14-16-13(18)17-8-3-2-4-9-17;/h5-7,10H,2-4,8-9H2,1H3,(H,16,18);/q;+2
InChIKeyGKPPBZCHBXHELO-UHFFFAOYSA-N
MW325.93 g/mol
LogP2.08
Rot. Bonds2

About copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide

copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide (PubChem CID 50910602) has the molecular formula C13H18CuN4S+2 and a molecular weight of 325.93 g/mol. Its IUPAC name is copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide.

Molecular Properties

Compound Namecopper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide
PubChem CID50910602
Molecular FormulaC13H18CuN4S+2
Molecular Weight325.93 g/mol
Exact Mass325.05
IUPAC Namecopper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide
SMILESCc1cccc(C=NNC(=S)N2CCCCC2)n1.[Cu+2]
InChIInChI=1S/C13H18N4S.Cu/c1-11-6-5-7-12(15-11)10-14-16-13(18)17-8-3-2-4-9-17;/h5-7,10H,2-4,8-9H2,1H3,(H,16,18);/q;+2
InChIKeyGKPPBZCHBXHELO-UHFFFAOYSA-N
XLogP2.08
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.93
LogP ≤ 52.08
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

[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 5042042
copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
CID 50918126
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463126
bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)
CID 11679105
copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 50911193
3-[(6-methyl-2-pyridinyl)methylideneamino]-1,1-dipropylthiourea
CID 3005700
N,N'-bis[(Z)-(6-methyl-2-pyridinyl)methylideneamino]butanediamide
CID 6371795
1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3005785
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]benzamide
CID 14987546
N-[(6-methyl-2-pyridinyl)methylideneamino]butanamide
CID 86152430

Frequently Asked Questions

What is the IUPAC name of copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide?
The IUPAC name of copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide (CID 50910602) is copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide.
What is the SMILES notation for copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide?
The canonical SMILES for copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide is Cc1cccc(C=NNC(=S)N2CCCCC2)n1.[Cu+2].
What is the InChIKey of copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide?
The InChIKey is GKPPBZCHBXHELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S.Cu/c1-11-6-5-7-12(15-11)10-14-16-13(18)17-8-3-2-4-9-17;/h5-7,10H,2-4,8-9H2,1H3,(H,16,18);/q;+2.
What are the key properties of copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide?
copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide has a molecular weight of 325.93 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide is sourced from PubChem (CID 50910602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).