2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide

C26H30Br2N4O2S2 — CID 4676065

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCCC(=NNC(=O)CSc3cc(C)c(Br)cc3C)C2)c(C)cc1Br
InChIInChI=1S/C26H30Br2N4O2S2/c1-15-10-23(17(3)8-21(15)27)35-13-25(33)31-29-19-6-5-7-20(12-19)30-32-26(34)14-36-24-11-16(2)22(28)9-18(24)4/h8-11H,5-7,12-14H2,1-4H3,(H,31,33)(H,32,34)
InChIKeyQMXMKBUABVSXMH-UHFFFAOYSA-N
MW654.49 g/mol
LogP6.85
Rot. Bonds8

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide (PubChem CID 4676065) has the molecular formula C26H30Br2N4O2S2 and a molecular weight of 654.49 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide
PubChem CID4676065
Molecular FormulaC26H30Br2N4O2S2
Molecular Weight654.49 g/mol
Exact Mass652.02
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCCC(=NNC(=O)CSc3cc(C)c(Br)cc3C)C2)c(C)cc1Br
InChIInChI=1S/C26H30Br2N4O2S2/c1-15-10-23(17(3)8-21(15)27)35-13-25(33)31-29-19-6-5-7-20(12-19)30-32-26(34)14-36-24-11-16(2)22(28)9-18(24)4/h8-11H,5-7,12-14H2,1-4H3,(H,31,33)(H,32,34)
InChIKeyQMXMKBUABVSXMH-UHFFFAOYSA-N
XLogP6.85
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.49
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide (CID 4676065) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide is Cc1cc(SCC(=O)NN=C2CCCC(=NNC(=O)CSc3cc(C)c(Br)cc3C)C2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide?
The InChIKey is QMXMKBUABVSXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Br2N4O2S2/c1-15-10-23(17(3)8-21(15)27)35-13-25(33)31-29-19-6-5-7-20(12-19)30-32-26(34)14-36-24-11-16(2)22(28)9-18(24)4/h8-11H,5-7,12-14H2,1-4H3,(H,31,33)(H,32,34).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide has a molecular weight of 654.49 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinylidene]cyclohexylidene]amino]acetamide is sourced from PubChem (CID 4676065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).