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

C9H20Cl2N6S — CID 70534945

IUPAC1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride
SMILESCN1CCNCC1CCCn1[nH]nnc1=S.Cl.Cl
InChIInChI=1S/C9H18N6S.2ClH/c1-14-6-4-10-7-8(14)3-2-5-15-9(16)11-12-13-15;;/h8,10H,2-7H2,1H3,(H,11,13,16);2*1H
InChIKeyKJJFHZPSAVKRMN-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.86
Rot. Bonds4

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

1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride (PubChem CID 70534945) has the molecular formula C9H20Cl2N6S and a molecular weight of 315.27 g/mol. Its IUPAC name is 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride.

Molecular Properties

Compound Name1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride
PubChem CID70534945
Molecular FormulaC9H20Cl2N6S
Molecular Weight315.27 g/mol
Exact Mass314.08
IUPAC Name1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride
SMILESCN1CCNCC1CCCn1[nH]nnc1=S.Cl.Cl
InChIInChI=1S/C9H18N6S.2ClH/c1-14-6-4-10-7-8(14)3-2-5-15-9(16)11-12-13-15;;/h8,10H,2-7H2,1H3,(H,11,13,16);2*1H
InChIKeyKJJFHZPSAVKRMN-UHFFFAOYSA-N
XLogP0.86
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopentyl-3-(4-methylpiperazin-1-yl)thiourea
CID 891603
1-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride
CID 20252206
3-methyl-1-(2-piperidin-1-ylethyl)-2H-tetrazol-3-ium-5-thione
CID 59950423
1-(1-ethylpiperidin-3-yl)-2H-tetrazole-5-thione
CID 61478158
1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione
CID 70534946
1-Cyclopentyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 7296558
1-(1-methylpiperidin-3-yl)-2H-tetrazole-5-thione
CID 61221470
1-(1-piperidin-1-ylpropan-2-yl)-2H-tetrazole-5-thione
CID 61499907
1-[(1-methylpiperidin-2-yl)methyl]-2H-tetrazole-5-thione
CID 61808312
1-(2-piperidin-1-ylpropyl)-2H-tetrazole-5-thione
CID 61862294

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride?
The IUPAC name of 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride (CID 70534945) is 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride.
What is the SMILES notation for 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride?
The canonical SMILES for 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride is CN1CCNCC1CCCn1[nH]nnc1=S.Cl.Cl.
What is the InChIKey of 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride?
The InChIKey is KJJFHZPSAVKRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6S.2ClH/c1-14-6-4-10-7-8(14)3-2-5-15-9(16)11-12-13-15;;/h8,10H,2-7H2,1H3,(H,11,13,16);2*1H.
What are the key properties of 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride?
1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride has a molecular weight of 315.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpiperazin-2-yl)propyl]-2H-tetrazole-5-thione;dihydrochloride is sourced from PubChem (CID 70534945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).