copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate

C8H14CuN6S2 — CID 135533475

IUPACcopper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate
SMILESCN/C([S-])=N/N=C(C)/C(C)=N/N=C(\[S-])NC.[Cu+2]
InChIInChI=1S/C8H16N6S2.Cu/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h1-4H3,(H2,9,13,15)(H2,10,14,16);/q;+2/p-2/b11-5+,12-6+;
InChIKeySBHDKYTVDCRMOE-JPAPVDFESA-L
MW321.92 g/mol
LogP-0.02
Rot. Bonds3

About copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate

copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate (PubChem CID 135533475) has the molecular formula C8H14CuN6S2 and a molecular weight of 321.92 g/mol. Its IUPAC name is copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namecopper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate
PubChem CID135533475
Molecular FormulaC8H14CuN6S2
Molecular Weight321.92 g/mol
Exact Mass321.00
IUPAC Namecopper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate
SMILESCN/C([S-])=N/N=C(C)/C(C)=N/N=C(\[S-])NC.[Cu+2]
InChIInChI=1S/C8H16N6S2.Cu/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h1-4H3,(H2,9,13,15)(H2,10,14,16);/q;+2/p-2/b11-5+,12-6+;
InChIKeySBHDKYTVDCRMOE-JPAPVDFESA-L
XLogP-0.02
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.92
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate?
The IUPAC name of copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate (CID 135533475) is copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate.
What is the SMILES notation for copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate?
The canonical SMILES for copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate is CN/C([S-])=N/N=C(C)/C(C)=N/N=C(\[S-])NC.[Cu+2].
What is the InChIKey of copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate?
The InChIKey is SBHDKYTVDCRMOE-JPAPVDFESA-L. The full InChI is InChI=1S/C8H16N6S2.Cu/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h1-4H3,(H2,9,13,15)(H2,10,14,16);/q;+2/p-2/b11-5+,12-6+;.
What are the key properties of copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate?
copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate has a molecular weight of 321.92 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate is sourced from PubChem (CID 135533475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).