1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione

C15H21N5O2S — CID 2106072

IUPAC1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
SMILESCOc1ccc(-n2nnn(CN3C[C@H](C)O[C@@H](C)C3)c2=S)cc1
InChIInChI=1S/C15H21N5O2S/c1-11-8-18(9-12(2)22-11)10-19-15(23)20(17-16-19)13-4-6-14(21-3)7-5-13/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyUKCZURHKUIXYQX-RYUDHWBXSA-N
MW335.43 g/mol
LogP1.87
Rot. Bonds4

About 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione

1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione (PubChem CID 2106072) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
PubChem CID2106072
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
SMILESCOc1ccc(-n2nnn(CN3C[C@H](C)O[C@@H](C)C3)c2=S)cc1
InChIInChI=1S/C15H21N5O2S/c1-11-8-18(9-12(2)22-11)10-19-15(23)20(17-16-19)13-4-6-14(21-3)7-5-13/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyUKCZURHKUIXYQX-RYUDHWBXSA-N
XLogP1.87
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
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
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
1-(4-methoxyphenyl)-4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]tetrazole-5-thione
CID 9321093
1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
CID 9171552
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
CID 2341576
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 2342737
(5-chlorothiophen-2-yl)methyl-ethyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]azanium
CID 9171413
cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
CID 9281805
(2S,6R)-4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 866557
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
The IUPAC name of 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione (CID 2106072) is 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione.
What is the SMILES notation for 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
The canonical SMILES for 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione is COc1ccc(-n2nnn(CN3C[C@H](C)O[C@@H](C)C3)c2=S)cc1.
What is the InChIKey of 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
The InChIKey is UKCZURHKUIXYQX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-11-8-18(9-12(2)22-11)10-19-15(23)20(17-16-19)13-4-6-14(21-3)7-5-13/h4-7,11-12H,8-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione?
1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione has a molecular weight of 335.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione is sourced from PubChem (CID 2106072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).