1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione

C9H18N6S — CID 12802948

IUPAC1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
SMILESCN1CCN(CCCn2[nH]nnc2=S)CC1
InChIInChI=1S/C9H18N6S/c1-13-5-7-14(8-6-13)3-2-4-15-9(16)10-11-12-15/h2-8H2,1H3,(H,10,12,16)
InChIKeyJIGCWTGTEFTGIS-UHFFFAOYSA-N
MW242.35 g/mol
LogP-0.03
Rot. Bonds4

About 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione

1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione (PubChem CID 12802948) has the molecular formula C9H18N6S and a molecular weight of 242.35 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
PubChem CID12802948
Molecular FormulaC9H18N6S
Molecular Weight242.35 g/mol
Exact Mass242.13
IUPAC Name1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
SMILESCN1CCN(CCCn2[nH]nnc2=S)CC1
InChIInChI=1S/C9H18N6S/c1-13-5-7-14(8-6-13)3-2-4-15-9(16)10-11-12-15/h2-8H2,1H3,(H,10,12,16)
InChIKeyJIGCWTGTEFTGIS-UHFFFAOYSA-N
XLogP-0.03
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 5-0.03
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-(4-methylpiperazin-1-yl)ethyl]-2H-tetrazole-5-thione
CID 12802959
1-[2-(4-methyl-1-piperazinyl)ethyl]-1H-tetrazole-5-thiol hydrobromide
CID 12802960
1-[3-(Piperidin-1-yl)propyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 13577137
1-[2-(Dipropylamino)ethyl]-1,2-dihydro-5H-tetrazole-5-thione
CID 15051276
1-(2-piperidin-1-ylethyl)-2H-tetrazole-5-thione
CID 18341672
1-[3-(diethylamino)propyl]-2H-tetrazole-5-thione
CID 18341684
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;dihydrochloride
CID 20252206
1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
CID 20252207
1-[2-(dibutylamino)ethyl]-2H-tetrazole-5-thione
CID 53855670
1-[3-(diethylamino)propyl]-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950417
1-[2-(diethylamino)ethyl]-3-methyl-2H-tetrazol-3-ium-5-thione
CID 59950422

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione (CID 12802948) is 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione is CN1CCN(CCCn2[nH]nnc2=S)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
The InChIKey is JIGCWTGTEFTGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6S/c1-13-5-7-14(8-6-13)3-2-4-15-9(16)10-11-12-15/h2-8H2,1H3,(H,10,12,16).
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione has a molecular weight of 242.35 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 12802948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).