copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate

C11H14CuN8S2 — CID 161254972

IUPACcopper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate
SMILESCNC([S-])=NN=C(C)C(=NN=C([S-])NC)c1ncccn1.[Cu+2]
InChIInChI=1S/C11H16N8S2.Cu/c1-7(16-18-10(20)12-2)8(17-19-11(21)13-3)9-14-5-4-6-15-9;/h4-6H,1-3H3,(H2,12,18,20)(H2,13,19,21);/q;+2/p-2
InChIKeyVBUBWMYMEFKLDN-UHFFFAOYSA-L
MW385.97 g/mol
LogP-0.20
Rot. Bonds4

About copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate

copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate (PubChem CID 161254972) has the molecular formula C11H14CuN8S2 and a molecular weight of 385.97 g/mol. Its IUPAC name is copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namecopper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate
PubChem CID161254972
Molecular FormulaC11H14CuN8S2
Molecular Weight385.97 g/mol
Exact Mass385.01
IUPAC Namecopper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate
SMILESCNC([S-])=NN=C(C)C(=NN=C([S-])NC)c1ncccn1.[Cu+2]
InChIInChI=1S/C11H16N8S2.Cu/c1-7(16-18-10(20)12-2)8(17-19-11(21)13-3)9-14-5-4-6-15-9;/h4-6H,1-3H3,(H2,12,18,20)(H2,13,19,21);/q;+2/p-2
InChIKeyVBUBWMYMEFKLDN-UHFFFAOYSA-L
XLogP-0.20
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.97
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

copper N-methyl-N'-[(E)-[(3E)-3-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylidene]amino]carbamimidothioate
CID 135533475
copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539340
copper N'-[[1-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 162159955
copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
CID 160771529
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 142539232
copper N-methyl-N'-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]carbamimidothioate
CID 142539464
copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide
CID 158860532
copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
CID 160621494
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate
CID 142539202
copper (Z)-ethoxy-[(E)-[(2E)-2-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]hydrazinylidene]-sulfidomethane
CID 153455625
N-[(E)-1-pyrimidin-2-ylethylideneamino]ethanamine
CID 169197447
2-N-[(E)-pyridin-2-ylmethylideneamino]-3-N-[(Z)-[(3Z)-3-[(Z)-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]butan-2-ylidene]hydrazinylidene]butan-2-ylidene]amino]butane-2,3-diimine
CID 11979937

Frequently Asked Questions

What is the IUPAC name of copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate?
The IUPAC name of copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate (CID 161254972) is copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate.
What is the SMILES notation for copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate?
The canonical SMILES for copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate is CNC([S-])=NN=C(C)C(=NN=C([S-])NC)c1ncccn1.[Cu+2].
What is the InChIKey of copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate?
The InChIKey is VBUBWMYMEFKLDN-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16N8S2.Cu/c1-7(16-18-10(20)12-2)8(17-19-11(21)13-3)9-14-5-4-6-15-9;/h4-6H,1-3H3,(H2,12,18,20)(H2,13,19,21);/q;+2/p-2.
What are the key properties of copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate?
copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate has a molecular weight of 385.97 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate is sourced from PubChem (CID 161254972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).