1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea

C26H34Br2N6O6S2 — CID 71301004

IUPAC1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
SMILESCCOc1ccc(CNC(=S)NN=C(/C=N\NC(=S)NCc2ccc(OCC)c(Br)c2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br
InChIInChI=1S/C26H34Br2N6O6S2/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,(H2,29,33,41)(H2,30,34,42)/b31-13-,32-19?/t20-,23-,24-/m1/s1
InChIKeyHZRKSKRTPLVOCP-NIKPQSEWSA-N
MW750.54 g/mol
LogP2.05
Rot. Bonds15

About 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea

1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea (PubChem CID 71301004) has the molecular formula C26H34Br2N6O6S2 and a molecular weight of 750.54 g/mol. Its IUPAC name is 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
PubChem CID71301004
Molecular FormulaC26H34Br2N6O6S2
Molecular Weight750.54 g/mol
Exact Mass748.03
IUPAC Name1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
SMILESCCOc1ccc(CNC(=S)NN=C(/C=N\NC(=S)NCc2ccc(OCC)c(Br)c2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br
InChIInChI=1S/C26H34Br2N6O6S2/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,(H2,29,33,41)(H2,30,34,42)/b31-13-,32-19?/t20-,23-,24-/m1/s1
InChIKeyHZRKSKRTPLVOCP-NIKPQSEWSA-N
XLogP2.05
TPSA172.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.54
LogP ≤ 52.05
H-Bond Donors ≤ 58
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 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
The IUPAC name of 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea (CID 71301004) is 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea is CCOc1ccc(CNC(=S)NN=C(/C=N\NC(=S)NCc2ccc(OCC)c(Br)c2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
The InChIKey is HZRKSKRTPLVOCP-NIKPQSEWSA-N. The full InChI is InChI=1S/C26H34Br2N6O6S2/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,(H2,29,33,41)(H2,30,34,42)/b31-13-,32-19?/t20-,23-,24-/m1/s1.
What are the key properties of 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea?
1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea has a molecular weight of 750.54 g/mol, XLogP of 2.05, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-ethoxyphenyl)methyl]-3-[[(1Z,3R,4S,5R)-1-[(3-bromo-4-ethoxyphenyl)methylcarbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea is sourced from PubChem (CID 71301004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).