copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium

C12H19CuN4S+3 — CID 50909621

IUPACcopper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium
SMILESCCN(CC)C([SH2+])=NN=C(C)c1ccccn1.[Cu+2]
InChIInChI=1S/C12H18N4S.Cu/c1-4-16(5-2)12(17)15-14-10(3)11-8-6-7-9-13-11;/h6-9H,4-5H2,1-3H3,(H,15,17);/q;+2/p+1
InChIKeyLNBOGCKDLMAYFH-UHFFFAOYSA-O
MW314.93 g/mol
LogP1.51
Rot. Bonds4

About copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium

copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium (PubChem CID 50909621) has the molecular formula C12H19CuN4S+3 and a molecular weight of 314.93 g/mol. Its IUPAC name is copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium.

Molecular Properties

Compound Namecopper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium
PubChem CID50909621
Molecular FormulaC12H19CuN4S+3
Molecular Weight314.93 g/mol
Exact Mass314.06
IUPAC Namecopper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium
SMILESCCN(CC)C([SH2+])=NN=C(C)c1ccccn1.[Cu+2]
InChIInChI=1S/C12H18N4S.Cu/c1-4-16(5-2)12(17)15-14-10(3)11-8-6-7-9-13-11;/h6-9H,4-5H2,1-3H3,(H,15,17);/q;+2/p+1
InChIKeyLNBOGCKDLMAYFH-UHFFFAOYSA-O
XLogP1.51
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.93
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)
CID 5036858
CID 152756166
CID 152756166
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
[(E)-1-pyridin-2-ylethylideneamino]methanol
CID 121226769
copper;(E)-benzylsulfanyl-[(E)-1-pyridin-2-ylethylidenehydrazinylidene]-sulfidomethane;chloride
CID 139024330
1-pyridin-2-yl-N-[3-(1-pyridin-2-ylethylideneamino)propyl]ethanimine
CID 14907728
N-butyl-1-pyridin-2-ylethanimine
CID 583773
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
N-methoxy-1-pyridin-2-ylethanimine
CID 87078601
N-[2,2-dimethyl-3-(1-pyridin-2-ylethylideneamino)propyl]-1-pyridin-2-ylethanimine
CID 102087049
N-(3-methylpentan-2-yl)-1-pyridin-2-ylethanimine
CID 90268587
copper [(dipropylamino)-sulfoniumylidenemethyl]-(1-pyridin-2-ylethylideneamino)azanide
CID 3852051

Frequently Asked Questions

What is the IUPAC name of copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium?
The IUPAC name of copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium (CID 50909621) is copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium.
What is the SMILES notation for copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium?
The canonical SMILES for copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium is CCN(CC)C([SH2+])=NN=C(C)c1ccccn1.[Cu+2].
What is the InChIKey of copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium?
The InChIKey is LNBOGCKDLMAYFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N4S.Cu/c1-4-16(5-2)12(17)15-14-10(3)11-8-6-7-9-13-11;/h6-9H,4-5H2,1-3H3,(H,15,17);/q;+2/p+1.
What are the key properties of copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium?
copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium has a molecular weight of 314.93 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium is sourced from PubChem (CID 50909621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).