copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide

C26H32Br2CuN6O6S2 — CID 71300998

IUPACcopper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide
SMILESCCOc1ccc(CNC(=S)[N-]N=C(/C=N\[N-]C(=S)NCc2ccc(OCC)c(Br)c2)C(O)C(O)C(O)CO)cc1Br.[Cu+2]
InChIInChI=1S/C26H34Br2N6O6S2.Cu/c1-3-39-21-7-5-15(9-17(21)27)11-29-25(41)33-31-13-19(23(37)24(38)20(36)14-35)32-34-26(42)30-12-16-6-8-22(40-4-2)18(28)10-16;/h5-10,13,20,23-24,35-38H,3-4,11-12,14H2,1-2H3,(H4,29,30,31,32,33,34,41,42);/q;+2/p-2
InChIKeySBOHEFTUIJRLAH-UHFFFAOYSA-L
MW812.07 g/mol
LogP3.62
Rot. Bonds15

About copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide

copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide (PubChem CID 71300998) has the molecular formula C26H32Br2CuN6O6S2 and a molecular weight of 812.07 g/mol. Its IUPAC name is copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide.

Molecular Properties

Compound Namecopper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide
PubChem CID71300998
Molecular FormulaC26H32Br2CuN6O6S2
Molecular Weight812.07 g/mol
Exact Mass808.95
IUPAC Namecopper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide
SMILESCCOc1ccc(CNC(=S)[N-]N=C(/C=N\[N-]C(=S)NCc2ccc(OCC)c(Br)c2)C(O)C(O)C(O)CO)cc1Br.[Cu+2]
InChIInChI=1S/C26H34Br2N6O6S2.Cu/c1-3-39-21-7-5-15(9-17(21)27)11-29-25(41)33-31-13-19(23(37)24(38)20(36)14-35)32-34-26(42)30-12-16-6-8-22(40-4-2)18(28)10-16;/h5-10,13,20,23-24,35-38H,3-4,11-12,14H2,1-2H3,(H4,29,30,31,32,33,34,41,42);/q;+2/p-2
InChIKeySBOHEFTUIJRLAH-UHFFFAOYSA-L
XLogP3.62
TPSA176.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.07
LogP ≤ 53.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide?
The IUPAC name of copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide (CID 71300998) is copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide.
What is the SMILES notation for copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide?
The canonical SMILES for copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide is CCOc1ccc(CNC(=S)[N-]N=C(/C=N\[N-]C(=S)NCc2ccc(OCC)c(Br)c2)C(O)C(O)C(O)CO)cc1Br.[Cu+2].
What is the InChIKey of copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide?
The InChIKey is SBOHEFTUIJRLAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H34Br2N6O6S2.Cu/c1-3-39-21-7-5-15(9-17(21)27)11-29-25(41)33-31-13-19(23(37)24(38)20(36)14-35)32-34-26(42)30-12-16-6-8-22(40-4-2)18(28)10-16;/h5-10,13,20,23-24,35-38H,3-4,11-12,14H2,1-2H3,(H4,29,30,31,32,33,34,41,42);/q;+2/p-2.
What are the key properties of copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide?
copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide has a molecular weight of 812.07 g/mol, XLogP of 3.62, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper (3-bromo-4-ethoxyphenyl)methylcarbamothioyl-[[(1Z)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylazanidylimino]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]azanide is sourced from PubChem (CID 71300998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).