5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione

C17H23N3O3S2 — CID 31381778

IUPAC5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCc1ccc(CN(C)Cn2nc([C@H]3CCS(=O)(=O)C3)oc2=S)cc1
InChIInChI=1S/C17H23N3O3S2/c1-3-13-4-6-14(7-5-13)10-19(2)12-20-17(24)23-16(18-20)15-8-9-25(21,22)11-15/h4-7,15H,3,8-12H2,1-2H3/t15-/m0/s1
InChIKeyHBRYNGIADUYLPL-HNNXBMFYSA-N
MW381.52 g/mol
LogP2.76
Rot. Bonds6

About 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione

5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 31381778) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID31381778
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCc1ccc(CN(C)Cn2nc([C@H]3CCS(=O)(=O)C3)oc2=S)cc1
InChIInChI=1S/C17H23N3O3S2/c1-3-13-4-6-14(7-5-13)10-19(2)12-20-17(24)23-16(18-20)15-8-9-25(21,22)11-15/h4-7,15H,3,8-12H2,1-2H3/t15-/m0/s1
InChIKeyHBRYNGIADUYLPL-HNNXBMFYSA-N
XLogP2.76
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9231963
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9244116
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9241572
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239553
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9193898
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
CID 9243273
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398
methyl 4-[[(4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]benzoate
CID 46405088

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione (CID 31381778) is 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione is CCc1ccc(CN(C)Cn2nc([C@H]3CCS(=O)(=O)C3)oc2=S)cc1.
What is the InChIKey of 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is HBRYNGIADUYLPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-3-13-4-6-14(7-5-13)10-19(2)12-20-17(24)23-16(18-20)15-8-9-25(21,22)11-15/h4-7,15H,3,8-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 381.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 31381778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).