2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine

C7H14N4O2S — CID 103437297

IUPAC2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine
SMILESCC(CCNc1nnc(N)o1)S(C)=O
InChIInChI=1S/C7H14N4O2S/c1-5(14(2)12)3-4-9-7-11-10-6(8)13-7/h5H,3-4H2,1-2H3,(H2,8,10)(H,9,11)
InChIKeyGRTQULCKMONLMZ-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.22
Rot. Bonds5

About 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine

2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine (PubChem CID 103437297) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine
PubChem CID103437297
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine
SMILESCC(CCNc1nnc(N)o1)S(C)=O
InChIInChI=1S/C7H14N4O2S/c1-5(14(2)12)3-4-9-7-11-10-6(8)13-7/h5H,3-4H2,1-2H3,(H2,8,10)(H,9,11)
InChIKeyGRTQULCKMONLMZ-UHFFFAOYSA-N
XLogP0.22
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine?
The IUPAC name of 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine (CID 103437297) is 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine?
The canonical SMILES for 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine is CC(CCNc1nnc(N)o1)S(C)=O.
What is the InChIKey of 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine?
The InChIKey is GRTQULCKMONLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-5(14(2)12)3-4-9-7-11-10-6(8)13-7/h5H,3-4H2,1-2H3,(H2,8,10)(H,9,11).
What are the key properties of 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine?
2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine has a molecular weight of 218.28 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazole-2,5-diamine is sourced from PubChem (CID 103437297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).