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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Related Compounds

1-phenyl-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]tetrazole-5-thione
CID 42911242
3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2479944
1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione
CID 9179350
1-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 11925137
1-[3-[(4-methylphthalazin-1-yl)amino]propyl]piperidin-3-ol
CID 131914653
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 125171295
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981090
1-(2-methyl-3-phenylprop-2-enyl)piperidin-3-ol
CID 127265628
1-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]-3-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
CID 125167351

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).