2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide

C21H31BrN2OS — CID 2382360

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide
SMILESCCC(C)(C)[C@H]1CC=C(NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C21H31BrN2OS/c1-6-21(4,5)16-7-9-17(10-8-16)23-24-20(25)13-26-19-12-14(2)18(22)11-15(19)3/h9,11-12,16,23H,6-8,10,13H2,1-5H3,(H,24,25)/t16-/m0/s1
InChIKeyOZAYJEAMAQXWPF-INIZCTEOSA-N
MW439.46 g/mol
LogP5.90
Rot. Bonds7

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide (PubChem CID 2382360) has the molecular formula C21H31BrN2OS and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide
PubChem CID2382360
Molecular FormulaC21H31BrN2OS
Molecular Weight439.46 g/mol
Exact Mass438.13
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide
SMILESCCC(C)(C)[C@H]1CC=C(NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C21H31BrN2OS/c1-6-21(4,5)16-7-9-17(10-8-16)23-24-20(25)13-26-19-12-14(2)18(22)11-15(19)3/h9,11-12,16,23H,6-8,10,13H2,1-5H3,(H,24,25)/t16-/m0/s1
InChIKeyOZAYJEAMAQXWPF-INIZCTEOSA-N
XLogP5.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide (CID 2382360) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide is CCC(C)(C)[C@H]1CC=C(NNC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide?
The InChIKey is OZAYJEAMAQXWPF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31BrN2OS/c1-6-21(4,5)16-7-9-17(10-8-16)23-24-20(25)13-26-19-12-14(2)18(22)11-15(19)3/h9,11-12,16,23H,6-8,10,13H2,1-5H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide has a molecular weight of 439.46 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide is sourced from PubChem (CID 2382360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).