3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide

C14H24IN3S2 — CID 18704928

IUPAC3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide
SMILESCCCCSc1nsnc1C1C[N+]2(C)CCC1CC2.[I-]
InChIInChI=1S/C14H24N3S2.HI/c1-3-4-9-18-14-13(15-19-16-14)12-10-17(2)7-5-11(12)6-8-17;/h11-12H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyVSSTVICRWYUOHL-UHFFFAOYSA-M
MW425.41 g/mol
LogP0.39
Rot. Bonds5

About 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide

3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide (PubChem CID 18704928) has the molecular formula C14H24IN3S2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide
PubChem CID18704928
Molecular FormulaC14H24IN3S2
Molecular Weight425.41 g/mol
Exact Mass425.05
IUPAC Name3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide
SMILESCCCCSc1nsnc1C1C[N+]2(C)CCC1CC2.[I-]
InChIInChI=1S/C14H24N3S2.HI/c1-3-4-9-18-14-13(15-19-16-14)12-10-17(2)7-5-11(12)6-8-17;/h11-12H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyVSSTVICRWYUOHL-UHFFFAOYSA-M
XLogP0.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole
CID 18704932
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
CID 100925167
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 131719928
3-butylsulfanyl-4-chloro-1,2,5-thiadiazole
CID 11052875
3-butylsulfanyl-4-pyrrolidin-3-yloxy-1,2,5-thiadiazole
CID 19600352
3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole
CID 19600360
3-[(5R,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-ethylsulfanyl-1,2,5-thiadiazole
CID 10736306
3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one
CID 134119627
2-(4-propylsulfanyl-1,2,5-thiadiazol-3-yl)-1-azabicyclo[3.2.1]octan-6-ol
CID 19600305
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
CID 10758615
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexan-2-yloxy-1,2,5-thiadiazole
CID 19784326
bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
CID 57206230

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide?
The IUPAC name of 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide (CID 18704928) is 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide is CCCCSc1nsnc1C1C[N+]2(C)CCC1CC2.[I-].
What is the InChIKey of 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide?
The InChIKey is VSSTVICRWYUOHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N3S2.HI/c1-3-4-9-18-14-13(15-19-16-14)12-10-17(2)7-5-11(12)6-8-17;/h11-12H,3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide?
3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide has a molecular weight of 425.41 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide is sourced from PubChem (CID 18704928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).