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

C17H22BrN3O3S2 — CID 25494005

IUPAC5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCC(C)CN(Cn1nc(-c2cccc(Br)c2)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22BrN3O3S2/c1-12(2)9-20(15-6-7-26(22,23)10-15)11-21-17(25)24-16(19-21)13-4-3-5-14(18)8-13/h3-5,8,12,15H,6-7,9-11H2,1-2H3/t15-/m1/s1
InChIKeyNMMAUCZLVHKISF-OAHLLOKOSA-N
MW460.42 g/mol
LogP3.74
Rot. Bonds6

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

5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 25494005) has the molecular formula C17H22BrN3O3S2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID25494005
Molecular FormulaC17H22BrN3O3S2
Molecular Weight460.42 g/mol
Exact Mass459.03
IUPAC Name5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCC(C)CN(Cn1nc(-c2cccc(Br)c2)oc1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22BrN3O3S2/c1-12(2)9-20(15-6-7-26(22,23)10-15)11-21-17(25)24-16(19-21)13-4-3-5-14(18)8-13/h3-5,8,12,15H,6-7,9-11H2,1-2H3/t15-/m1/s1
InChIKeyNMMAUCZLVHKISF-OAHLLOKOSA-N
XLogP3.74
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.74
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

5-(3-chlorophenyl)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 9243398
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25328729
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 24605515
4-bromo-1-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]indole-2,3-dione
CID 18275962
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole-2-thione
CID 9243273
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione (CID 25494005) is 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione is CC(C)CN(Cn1nc(-c2cccc(Br)c2)oc1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is NMMAUCZLVHKISF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22BrN3O3S2/c1-12(2)9-20(15-6-7-26(22,23)10-15)11-21-17(25)24-16(19-21)13-4-3-5-14(18)8-13/h3-5,8,12,15H,6-7,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione?
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 460.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 25494005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).