5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide

C9H18BrN3OS — CID 176521140

IUPAC5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
SMILESBr.[H]/N=C1/NN=C(CCOCCCC)CS1
InChIInChI=1S/C9H17N3OS.BrH/c1-2-3-5-13-6-4-8-7-14-9(10)12-11-8;/h2-7H2,1H3,(H2,10,12);1H
InChIKeyUWDUTIVYPMMWRO-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.40
Rot. Bonds6

About 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide

5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide (PubChem CID 176521140) has the molecular formula C9H18BrN3OS and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide.

Molecular Properties

Compound Name5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
PubChem CID176521140
Molecular FormulaC9H18BrN3OS
Molecular Weight296.23 g/mol
Exact Mass295.04
IUPAC Name5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide
SMILESBr.[H]/N=C1/NN=C(CCOCCCC)CS1
InChIInChI=1S/C9H17N3OS.BrH/c1-2-3-5-13-6-4-8-7-14-9(10)12-11-8;/h2-7H2,1H3,(H2,10,12);1H
InChIKeyUWDUTIVYPMMWRO-UHFFFAOYSA-N
XLogP2.40
TPSA57.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
The IUPAC name of 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide (CID 176521140) is 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide.
What is the SMILES notation for 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
The canonical SMILES for 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide is Br.[H]/N=C1/NN=C(CCOCCCC)CS1.
What is the InChIKey of 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
The InChIKey is UWDUTIVYPMMWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS.BrH/c1-2-3-5-13-6-4-8-7-14-9(10)12-11-8;/h2-7H2,1H3,(H2,10,12);1H.
What are the key properties of 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide?
5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide has a molecular weight of 296.23 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrobromide is sourced from PubChem (CID 176521140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).