3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole

C14H23IN3S2+ — CID 18704932

IUPAC3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1C1C[N+]2(C)CC1CCC2I
InChIInChI=1S/C14H23IN3S2/c1-3-4-7-19-14-13(16-20-17-14)11-9-18(2)8-10(11)5-6-12(18)15/h10-12H,3-9H2,1-2H3/q+1
InChIKeyCENAZPRTYZNOCN-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.15
Rot. Bonds5

About 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole

3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole (PubChem CID 18704932) has the molecular formula C14H23IN3S2+ and a molecular weight of 424.40 g/mol. Its IUPAC name is 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole
PubChem CID18704932
Molecular FormulaC14H23IN3S2+
Molecular Weight424.40 g/mol
Exact Mass424.04
IUPAC Name3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1C1C[N+]2(C)CC1CCC2I
InChIInChI=1S/C14H23IN3S2/c1-3-4-7-19-14-13(16-20-17-14)11-9-18(2)8-10(11)5-6-12(18)15/h10-12H,3-9H2,1-2H3/q+1
InChIKeyCENAZPRTYZNOCN-UHFFFAOYSA-N
XLogP4.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-butylsulfanyl-4-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole iodide
CID 18704928
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
2-(4-propylsulfanyl-1,2,5-thiadiazol-3-yl)-1-azabicyclo[3.2.1]octan-6-ol
CID 19600305
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
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
CID 10758615
bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
CID 57206230
6-butylsulfanyl-2-cyclopropyl-N-ethyl-5-methylpyrimidin-4-amine
CID 80990882

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole (CID 18704932) is 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole is CCCCSc1nsnc1C1C[N+]2(C)CC1CCC2I.
What is the InChIKey of 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole?
The InChIKey is CENAZPRTYZNOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN3S2/c1-3-4-7-19-14-13(16-20-17-14)11-9-18(2)8-10(11)5-6-12(18)15/h10-12H,3-9H2,1-2H3/q+1.
What are the key properties of 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole?
3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole has a molecular weight of 424.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-(2-iodo-1-methyl-1-azoniabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 18704932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).