1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione

C15H21N5OS — CID 9243233

IUPAC1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione
SMILESCc1ccc(-n2nnn(CN3CCC[C@@H](O)C3)c2=S)cc1C
InChIInChI=1S/C15H21N5OS/c1-11-5-6-13(8-12(11)2)20-15(22)19(16-17-20)10-18-7-3-4-14(21)9-18/h5-6,8,14,21H,3-4,7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyUSERILGWKCBJKB-CQSZACIVSA-N
MW319.43 g/mol
LogP1.83
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione

1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione (PubChem CID 9243233) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione
PubChem CID9243233
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione
SMILESCc1ccc(-n2nnn(CN3CCC[C@@H](O)C3)c2=S)cc1C
InChIInChI=1S/C15H21N5OS/c1-11-5-6-13(8-12(11)2)20-15(22)19(16-17-20)10-18-7-3-4-14(21)9-18/h5-6,8,14,21H,3-4,7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyUSERILGWKCBJKB-CQSZACIVSA-N
XLogP1.83
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione (CID 9243233) is 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione is Cc1ccc(-n2nnn(CN3CCC[C@@H](O)C3)c2=S)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione?
The InChIKey is USERILGWKCBJKB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-11-5-6-13(8-12(11)2)20-15(22)19(16-17-20)10-18-7-3-4-14(21)9-18/h5-6,8,14,21H,3-4,7,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione?
1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione has a molecular weight of 319.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione is sourced from PubChem (CID 9243233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).