1,4,8-thiadiazecane;dihydrobromide

C7H18Br2N2S — CID 71676594

IUPAC1,4,8-thiadiazecane;dihydrobromide
SMILESBr.Br.C1CNCCSCCNC1
InChIInChI=1S/C7H16N2S.2BrH/c1-2-8-4-6-10-7-5-9-3-1;;/h8-9H,1-7H2;2*1H
InChIKeyDKYOWCKQDVCXGJ-UHFFFAOYSA-N
MW322.11 g/mol
LogP1.46
Rot. Bonds

About 1,4,8-thiadiazecane;dihydrobromide

1,4,8-thiadiazecane;dihydrobromide (PubChem CID 71676594) has the molecular formula C7H18Br2N2S and a molecular weight of 322.11 g/mol. Its IUPAC name is 1,4,8-thiadiazecane;dihydrobromide.

Molecular Properties

Compound Name1,4,8-thiadiazecane;dihydrobromide
PubChem CID71676594
Molecular FormulaC7H18Br2N2S
Molecular Weight322.11 g/mol
Exact Mass319.96
IUPAC Name1,4,8-thiadiazecane;dihydrobromide
SMILESBr.Br.C1CNCCSCCNC1
InChIInChI=1S/C7H16N2S.2BrH/c1-2-8-4-6-10-7-5-9-3-1;;/h8-9H,1-7H2;2*1H
InChIKeyDKYOWCKQDVCXGJ-UHFFFAOYSA-N
XLogP1.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,4,8-thiadiazecane;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-thia-4,9-diazacycloundecane
CID 175425397
piperidine;thiomorpholine
CID 144791977
1,4-thiazocane
CID 22566314
thiomorpholine;trihydrochloride
CID 141375398
sulfane;thiomorpholine
CID 66634085
1,5,9-triazacyclododecane;hydrobromide
CID 45051876
1,4-dithiane;ethane;thiomorpholine
CID 145202008
pyrrolidine;thiolane
CID 89462427
1,4-diazepane;hydrobromide
CID 141400747
1,5-thiazonane
CID 55287589
thiomorpholine;trimethylalumane
CID 87884748
1,5,9,13,17-pentazacycloicosane
CID 20533697

Frequently Asked Questions

What is the IUPAC name of 1,4,8-thiadiazecane;dihydrobromide?
The IUPAC name of 1,4,8-thiadiazecane;dihydrobromide (CID 71676594) is 1,4,8-thiadiazecane;dihydrobromide.
What is the SMILES notation for 1,4,8-thiadiazecane;dihydrobromide?
The canonical SMILES for 1,4,8-thiadiazecane;dihydrobromide is Br.Br.C1CNCCSCCNC1.
What is the InChIKey of 1,4,8-thiadiazecane;dihydrobromide?
The InChIKey is DKYOWCKQDVCXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S.2BrH/c1-2-8-4-6-10-7-5-9-3-1;;/h8-9H,1-7H2;2*1H.
What are the key properties of 1,4,8-thiadiazecane;dihydrobromide?
1,4,8-thiadiazecane;dihydrobromide has a molecular weight of 322.11 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-thiadiazecane;dihydrobromide is sourced from PubChem (CID 71676594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).