copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate

C12H15BrCuN6S3 — CID 162741108

IUPACcopper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate
SMILESCC/N=C(\[S-])N/N=C\C(=N/N/C([S-])=N/CC)c1ccc(Br)s1.[Cu+2]
InChIInChI=1S/C12H17BrN6S3.Cu/c1-3-14-11(20)18-16-7-8(9-5-6-10(13)22-9)17-19-12(21)15-4-2;/h5-7H,3-4H2,1-2H3,(H2,14,18,20)(H2,15,19,21);/q;+2/p-2/b16-7-,17-8+;
InChIKeyKKQPWMGDWGNLJG-CWJCMSRKSA-L
MW482.95 g/mol
LogP2.22
Rot. Bonds6

About copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate

copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate (PubChem CID 162741108) has the molecular formula C12H15BrCuN6S3 and a molecular weight of 482.95 g/mol. Its IUPAC name is copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Namecopper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate
PubChem CID162741108
Molecular FormulaC12H15BrCuN6S3
Molecular Weight482.95 g/mol
Exact Mass480.90
IUPAC Namecopper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate
SMILESCC/N=C(\[S-])N/N=C\C(=N/N/C([S-])=N/CC)c1ccc(Br)s1.[Cu+2]
InChIInChI=1S/C12H17BrN6S3.Cu/c1-3-14-11(20)18-16-7-8(9-5-6-10(13)22-9)17-19-12(21)15-4-2;/h5-7H,3-4H2,1-2H3,(H2,14,18,20)(H2,15,19,21);/q;+2/p-2/b16-7-,17-8+;
InChIKeyKKQPWMGDWGNLJG-CWJCMSRKSA-L
XLogP2.22
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate?
The IUPAC name of copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate (CID 162741108) is copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate.
What is the SMILES notation for copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate?
The canonical SMILES for copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate is CC/N=C(\[S-])N/N=C\C(=N/N/C([S-])=N/CC)c1ccc(Br)s1.[Cu+2].
What is the InChIKey of copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate?
The InChIKey is KKQPWMGDWGNLJG-CWJCMSRKSA-L. The full InChI is InChI=1S/C12H17BrN6S3.Cu/c1-3-14-11(20)18-16-7-8(9-5-6-10(13)22-9)17-19-12(21)15-4-2;/h5-7H,3-4H2,1-2H3,(H2,14,18,20)(H2,15,19,21);/q;+2/p-2/b16-7-,17-8+;.
What are the key properties of copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate?
copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate has a molecular weight of 482.95 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper N-[(Z)-[(2E)-1-(5-bromothiophen-2-yl)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]-N'-ethylcarbamimidothioate is sourced from PubChem (CID 162741108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).