5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

C18H21BrN2O2S — CID 135810014

IUPAC5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2cccc(Br)c2)S(=O)(=O)N/C1=N\CCC1=CCCCC1
InChIInChI=1S/C18H21BrN2O2S/c1-13-17(15-8-5-9-16(19)12-15)24(22,23)21-18(13)20-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,20,21)
InChIKeyNXUBWOLLRUJKAB-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.40
Rot. Bonds4

About 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135810014) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135810014
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2cccc(Br)c2)S(=O)(=O)N/C1=N\CCC1=CCCCC1
InChIInChI=1S/C18H21BrN2O2S/c1-13-17(15-8-5-9-16(19)12-15)24(22,23)21-18(13)20-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,20,21)
InChIKeyNXUBWOLLRUJKAB-UHFFFAOYSA-N
XLogP4.40
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopenten-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136713678
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2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
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CID 130518078
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
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CID 108984198
3-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-methylbenzamide
CID 113330021
methyl (4E)-4-[(3-bromophenyl)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 17255925
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 116528282
N-(5-bromo-2-methoxyphenyl)-2-(cyclohexen-1-yl)acetamide
CID 63563839
2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111025065

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 135810014) is 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is CC1=C(c2cccc(Br)c2)S(=O)(=O)N/C1=N\CCC1=CCCCC1.
What is the InChIKey of 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is NXUBWOLLRUJKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-13-17(15-8-5-9-16(19)12-15)24(22,23)21-18(13)20-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,20,21).
What are the key properties of 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 409.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135810014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).