3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione

C16H21N3O3S2 — CID 9231963

IUPAC3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
SMILESCCN(Cc1ccccc1)Cn1nc([C@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C16H21N3O3S2/c1-2-18(10-13-6-4-3-5-7-13)12-19-16(23)22-15(17-19)14-8-9-24(20,21)11-14/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyQUNIFIHLMBEARY-AWEZNQCLSA-N
MW367.50 g/mol
LogP2.59
Rot. Bonds6

About 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione

3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione (PubChem CID 9231963) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
PubChem CID9231963
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
SMILESCCN(Cc1ccccc1)Cn1nc([C@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C16H21N3O3S2/c1-2-18(10-13-6-4-3-5-7-13)12-19-16(23)22-15(17-19)14-8-9-24(20,21)11-14/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyQUNIFIHLMBEARY-AWEZNQCLSA-N
XLogP2.59
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.59
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-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9193898
5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 31381778
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
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
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 4081515
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
2-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thione
CID 31941989
5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398
N-benzyl-N-ethyl-1,1-dioxothiolane-3-sulfonamide
CID 18593878

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione (CID 9231963) is 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione is CCN(Cc1ccccc1)Cn1nc([C@H]2CCS(=O)(=O)C2)oc1=S.
What is the InChIKey of 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The InChIKey is QUNIFIHLMBEARY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-2-18(10-13-6-4-3-5-7-13)12-19-16(23)22-15(17-19)14-8-9-24(20,21)11-14/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1.
What are the key properties of 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione has a molecular weight of 367.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9231963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).