1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide

C8H17BrN6S — CID 12802960

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide
SMILESBr.CN1CCN(CCn2[nH]nnc2=S)CC1
InChIInChI=1S/C8H16N6S.BrH/c1-12-2-4-13(5-3-12)6-7-14-8(15)9-10-11-14;/h2-7H2,1H3,(H,9,11,15);1H
InChIKeyGWQGORZSAISNGC-UHFFFAOYSA-N
MW309.24 g/mol
LogP0.16
Rot. Bonds3

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide

1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide (PubChem CID 12802960) has the molecular formula C8H17BrN6S and a molecular weight of 309.24 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide
PubChem CID12802960
Molecular FormulaC8H17BrN6S
Molecular Weight309.24 g/mol
Exact Mass308.04
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide
SMILESBr.CN1CCN(CCn2[nH]nnc2=S)CC1
InChIInChI=1S/C8H16N6S.BrH/c1-12-2-4-13(5-3-12)6-7-14-8(15)9-10-11-14;/h2-7H2,1H3,(H,9,11,15);1H
InChIKeyGWQGORZSAISNGC-UHFFFAOYSA-N
XLogP0.16
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Diethylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 15051277
1-[3-(4-methyl-1-piperazinyl)propyl]-1H-tetrazole-5-thiol
CID 12802948
1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione
CID 12802959
1-[2-(Dipropylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 15051276
1-[3-(4-methyl-1-piperazinyl)propyl]-1H-tetrazole-5-thiol.dihydrochloride
CID 20249428
1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
CID 20252207
1-[2-[ethyl(methyl)amino]ethyl]-2H-tetrazole-5-thione
CID 20816741
trimethyl-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]azanium
CID 59950419
1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950422
3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione
CID 59950423
1-[2-(dipropylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950426
N,4-dimethylpiperazine-1-carbothiohydrazide
CID 126607554

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide (CID 12802960) is 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide is Br.CN1CCN(CCn2[nH]nnc2=S)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide?
The InChIKey is GWQGORZSAISNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6S.BrH/c1-12-2-4-13(5-3-12)6-7-14-8(15)9-10-11-14;/h2-7H2,1H3,(H,9,11,15);1H.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide?
1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide has a molecular weight of 309.24 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione;hydrobromide is sourced from PubChem (CID 12802960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).