3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione

C13H18BrN3OS2 — CID 55860797

IUPAC3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccc(Br)s1)Cn1nc(C(C)(C)C)oc1=S
InChIInChI=1S/C13H18BrN3OS2/c1-13(2,3)11-15-17(12(19)18-11)8-16(4)7-9-5-6-10(14)20-9/h5-6H,7-8H2,1-4H3
InChIKeySVEBHQYETUPZPD-UHFFFAOYSA-N
MW376.35 g/mol
LogP4.42
Rot. Bonds4

About 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione

3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione (PubChem CID 55860797) has the molecular formula C13H18BrN3OS2 and a molecular weight of 376.35 g/mol. Its IUPAC name is 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione
PubChem CID55860797
Molecular FormulaC13H18BrN3OS2
Molecular Weight376.35 g/mol
Exact Mass375.01
IUPAC Name3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccc(Br)s1)Cn1nc(C(C)(C)C)oc1=S
InChIInChI=1S/C13H18BrN3OS2/c1-13(2,3)11-15-17(12(19)18-11)8-16(4)7-9-5-6-10(14)20-9/h5-6H,7-8H2,1-4H3
InChIKeySVEBHQYETUPZPD-UHFFFAOYSA-N
XLogP4.42
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione (CID 55860797) is 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione is CN(Cc1ccc(Br)s1)Cn1nc(C(C)(C)C)oc1=S.
What is the InChIKey of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione?
The InChIKey is SVEBHQYETUPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS2/c1-13(2,3)11-15-17(12(19)18-11)8-16(4)7-9-5-6-10(14)20-9/h5-6H,7-8H2,1-4H3.
What are the key properties of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione?
3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione has a molecular weight of 376.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-tert-butyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 55860797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).