8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide

C18H22BrN3O2S — CID 134109287

IUPAC8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
SMILESO=[N+]([O-])c1ccc(-c2csc3[n+]2CCCN3C2CCCCC2)cc1.[Br-]
InChIInChI=1S/C18H22N3O2S.BrH/c22-21(23)16-9-7-14(8-10-16)17-13-24-18-19(11-4-12-20(17)18)15-5-2-1-3-6-15;/h7-10,13,15H,1-6,11-12H2;1H/q+1;/p-1
InChIKeyBDGAIARZJJTIFO-UHFFFAOYSA-M
MW424.36 g/mol
LogP1.16
Rot. Bonds3

About 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide

8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide (PubChem CID 134109287) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide.

Molecular Properties

Compound Name8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
PubChem CID134109287
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
SMILESO=[N+]([O-])c1ccc(-c2csc3[n+]2CCCN3C2CCCCC2)cc1.[Br-]
InChIInChI=1S/C18H22N3O2S.BrH/c22-21(23)16-9-7-14(8-10-16)17-13-24-18-19(11-4-12-20(17)18)15-5-2-1-3-6-15;/h7-10,13,15H,1-6,11-12H2;1H/q+1;/p-1
InChIKeyBDGAIARZJJTIFO-UHFFFAOYSA-M
XLogP1.16
TPSA50.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
The IUPAC name of 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide (CID 134109287) is 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide.
What is the SMILES notation for 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
The canonical SMILES for 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide is O=[N+]([O-])c1ccc(-c2csc3[n+]2CCCN3C2CCCCC2)cc1.[Br-].
What is the InChIKey of 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
The InChIKey is BDGAIARZJJTIFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N3O2S.BrH/c22-21(23)16-9-7-14(8-10-16)17-13-24-18-19(11-4-12-20(17)18)15-5-2-1-3-6-15;/h7-10,13,15H,1-6,11-12H2;1H/q+1;/p-1.
What are the key properties of 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide?
8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide has a molecular weight of 424.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide is sourced from PubChem (CID 134109287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).