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

C24H30Br2CuN6O3S2 — CID 56843479

IUPACcopper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide
SMILESCCOCCC(/C=N\[N-]C(=S)NCc1ccc(OC)c(Br)c1)N[N-]C(=S)NCc1ccc(OC)c(Br)c1.[Cu+2]
InChIInChI=1S/C24H32Br2N6O3S2.Cu/c1-4-35-10-9-18(30-32-24(37)28-14-17-6-8-22(34-3)20(26)12-17)15-29-31-23(36)27-13-16-5-7-21(33-2)19(25)11-16;/h5-8,11-12,15,18,30H,4,9-10,13-14H2,1-3H3,(H4,27,28,31,32,36,37);/q;+2/p-2/b29-15-;
InChIKeyLVWHFLFGAICIRP-MVOYQXIOSA-L
MW738.03 g/mol
LogP5.71
Rot. Bonds14

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

copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide (PubChem CID 56843479) has the molecular formula C24H30Br2CuN6O3S2 and a molecular weight of 738.03 g/mol. Its IUPAC name is copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide.

Molecular Properties

Compound Namecopper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide
PubChem CID56843479
Molecular FormulaC24H30Br2CuN6O3S2
Molecular Weight738.03 g/mol
Exact Mass734.95
IUPAC Namecopper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide
SMILESCCOCCC(/C=N\[N-]C(=S)NCc1ccc(OC)c(Br)c1)N[N-]C(=S)NCc1ccc(OC)c(Br)c1.[Cu+2]
InChIInChI=1S/C24H32Br2N6O3S2.Cu/c1-4-35-10-9-18(30-32-24(37)28-14-17-6-8-22(34-3)20(26)12-17)15-29-31-23(36)27-13-16-5-7-21(33-2)19(25)11-16;/h5-8,11-12,15,18,30H,4,9-10,13-14H2,1-3H3,(H4,27,28,31,32,36,37);/q;+2/p-2/b29-15-;
InChIKeyLVWHFLFGAICIRP-MVOYQXIOSA-L
XLogP5.71
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.03
LogP ≤ 55.71
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-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
The IUPAC name of copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide (CID 56843479) is copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide.
What is the SMILES notation for copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
The canonical SMILES for copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide is CCOCCC(/C=N\[N-]C(=S)NCc1ccc(OC)c(Br)c1)N[N-]C(=S)NCc1ccc(OC)c(Br)c1.[Cu+2].
What is the InChIKey of copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
The InChIKey is LVWHFLFGAICIRP-MVOYQXIOSA-L. The full InChI is InChI=1S/C24H32Br2N6O3S2.Cu/c1-4-35-10-9-18(30-32-24(37)28-14-17-6-8-22(34-3)20(26)12-17)15-29-31-23(36)27-13-16-5-7-21(33-2)19(25)11-16;/h5-8,11-12,15,18,30H,4,9-10,13-14H2,1-3H3,(H4,27,28,31,32,36,37);/q;+2/p-2/b29-15-;.
What are the key properties of copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide?
copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide has a molecular weight of 738.03 g/mol, XLogP of 5.71, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper (3-bromo-4-methoxyphenyl)methylcarbamothioyl-[(E)-[2-[(3-bromo-4-methoxyphenyl)methylcarbamothioylazanidylamino]-4-ethoxybutylidene]amino]azanide is sourced from PubChem (CID 56843479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).