[(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper

C12H18Cl2CuN4S — CID 135431936

IUPAC[(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper
SMILESCl[Cu]Cl.[H]/[S+]=C(/[N-]N=Cc1cccc(C)n1)NC(C)(C)C
InChIInChI=1S/C12H18N4S.2ClH.Cu/c1-9-6-5-7-10(14-9)8-13-16-11(17)15-12(2,3)4;;;/h5-8H,1-4H3,(H2,14,15,16,17);2*1H;/q;;;+2/p-2
InChIKeyOLGSGTKIUWEXBD-UHFFFAOYSA-L
MW384.82 g/mol
LogP3.23
Rot. Bonds2

About [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper

[(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper (PubChem CID 135431936) has the molecular formula C12H18Cl2CuN4S and a molecular weight of 384.82 g/mol. Its IUPAC name is [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper.

Molecular Properties

Compound Name[(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper
PubChem CID135431936
Molecular FormulaC12H18Cl2CuN4S
Molecular Weight384.82 g/mol
Exact Mass382.99
IUPAC Name[(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper
SMILESCl[Cu]Cl.[H]/[S+]=C(/[N-]N=Cc1cccc(C)n1)NC(C)(C)C
InChIInChI=1S/C12H18N4S.2ClH.Cu/c1-9-6-5-7-10(14-9)8-13-16-11(17)15-12(2,3)4;;;/h5-8H,1-4H3,(H2,14,15,16,17);2*1H;/q;;;+2/p-2
InChIKeyOLGSGTKIUWEXBD-UHFFFAOYSA-L
XLogP3.23
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
The IUPAC name of [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper (CID 135431936) is [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper.
What is the SMILES notation for [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
The canonical SMILES for [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper is Cl[Cu]Cl.[H]/[S+]=C(/[N-]N=Cc1cccc(C)n1)NC(C)(C)C.
What is the InChIKey of [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
The InChIKey is OLGSGTKIUWEXBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18N4S.2ClH.Cu/c1-9-6-5-7-10(14-9)8-13-16-11(17)15-12(2,3)4;;;/h5-8H,1-4H3,(H2,14,15,16,17);2*1H;/q;;;+2/p-2.
What are the key properties of [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper?
[(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper has a molecular weight of 384.82 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(tert-butylamino)-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide;dichlorocopper is sourced from PubChem (CID 135431936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).