1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione

C7H13N5S — CID 60854949

IUPAC1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione
SMILESCN1CCC(Cn2[nH]nnc2=S)C1
InChIInChI=1S/C7H13N5S/c1-11-3-2-6(4-11)5-12-7(13)8-9-10-12/h6H,2-5H2,1H3,(H,8,10,13)
InChIKeyBOABXJJNDIKUDM-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.29
Rot. Bonds2

About 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione

1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione (PubChem CID 60854949) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione
PubChem CID60854949
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione
SMILESCN1CCC(Cn2[nH]nnc2=S)C1
InChIInChI=1S/C7H13N5S/c1-11-3-2-6(4-11)5-12-7(13)8-9-10-12/h6H,2-5H2,1H3,(H,8,10,13)
InChIKeyBOABXJJNDIKUDM-UHFFFAOYSA-N
XLogP0.29
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2H-tetrazole-5-thione
CID 79363278
1-[2-[cyclopropyl(methyl)amino]ethyl]-2H-tetrazole-5-thione
CID 62978000
4-[(1-methylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 60855283
1,3-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294276
3-[[3-(aziridin-1-ylmethyl)azetidin-1-yl]methyl]-1-methylpyrrolidine
CID 91076438
4-methyl-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazole
CID 89147179
1-[(1-methylazetidin-3-yl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 169319865
4-methyl-3-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl]-1,3-oxazolidin-2-one
CID 170761423
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]piperazine
CID 64931690
5-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138899
1-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-one
CID 60854921
3-ethyl-1-methylpyrrolidine;methane
CID 161184146

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione (CID 60854949) is 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione is CN1CCC(Cn2[nH]nnc2=S)C1.
What is the InChIKey of 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione?
The InChIKey is BOABXJJNDIKUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S/c1-11-3-2-6(4-11)5-12-7(13)8-9-10-12/h6H,2-5H2,1H3,(H,8,10,13).
What are the key properties of 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione?
1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione has a molecular weight of 199.28 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrolidin-3-yl)methyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 60854949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).