copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide

C26H34Br2CuN6O3S2 — CID 56843444

IUPACcopper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide
SMILESCCOCCC(/C=N\[N-]C(=S)NCc1ccc(OCC)c(Br)c1)N[N-]C(=S)NCc1ccc(OCC)c(Br)c1.[Cu+2]
InChIInChI=1S/C26H36Br2N6O3S2.Cu/c1-4-35-12-11-20(32-34-26(39)30-16-19-8-10-24(37-6-3)22(28)14-19)17-31-33-25(38)29-15-18-7-9-23(36-5-2)21(27)13-18;/h7-10,13-14,17,20,32H,4-6,11-12,15-16H2,1-3H3,(H4,29,30,33,34,38,39);/q;+2/p-2/b31-17-;
InChIKeyXZCVSQLDDOIFHY-FWQXUXEMSA-L
MW766.08 g/mol
LogP6.49
Rot. Bonds16

About copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide

copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide (PubChem CID 56843444) has the molecular formula C26H34Br2CuN6O3S2 and a molecular weight of 766.08 g/mol. Its IUPAC name is copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide.

Molecular Properties

Compound Namecopper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide
PubChem CID56843444
Molecular FormulaC26H34Br2CuN6O3S2
Molecular Weight766.08 g/mol
Exact Mass762.98
IUPAC Namecopper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide
SMILESCCOCCC(/C=N\[N-]C(=S)NCc1ccc(OCC)c(Br)c1)N[N-]C(=S)NCc1ccc(OCC)c(Br)c1.[Cu+2]
InChIInChI=1S/C26H36Br2N6O3S2.Cu/c1-4-35-12-11-20(32-34-26(39)30-16-19-8-10-24(37-6-3)22(28)14-19)17-31-33-25(38)29-15-18-7-9-23(36-5-2)21(27)13-18;/h7-10,13-14,17,20,32H,4-6,11-12,15-16H2,1-3H3,(H4,29,30,33,34,38,39);/q;+2/p-2/b31-17-;
InChIKeyXZCVSQLDDOIFHY-FWQXUXEMSA-L
XLogP6.49
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.08
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
The IUPAC name of copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide (CID 56843444) is copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide.
What is the SMILES notation for copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
The canonical SMILES for copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide is CCOCCC(/C=N\[N-]C(=S)NCc1ccc(OCC)c(Br)c1)N[N-]C(=S)NCc1ccc(OCC)c(Br)c1.[Cu+2].
What is the InChIKey of copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
The InChIKey is XZCVSQLDDOIFHY-FWQXUXEMSA-L. The full InChI is InChI=1S/C26H36Br2N6O3S2.Cu/c1-4-35-12-11-20(32-34-26(39)30-16-19-8-10-24(37-6-3)22(28)14-19)17-31-33-25(38)29-15-18-7-9-23(36-5-2)21(27)13-18;/h7-10,13-14,17,20,32H,4-6,11-12,15-16H2,1-3H3,(H4,29,30,33,34,38,39);/q;+2/p-2/b31-17-;.
What are the key properties of copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide has a molecular weight of 766.08 g/mol, XLogP of 6.49, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide is sourced from PubChem (CID 56843444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).