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

C7H14N4OS — CID 103437299

IUPAC2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine
SMILESCSCCCCNc1nnc(N)o1
InChIInChI=1S/C7H14N4OS/c1-13-5-3-2-4-9-7-11-10-6(8)12-7/h2-5H2,1H3,(H2,8,10)(H,9,11)
InChIKeySBXWCZBZECASAI-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.21
Rot. Bonds6

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

2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine (PubChem CID 103437299) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine
PubChem CID103437299
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine
SMILESCSCCCCNc1nnc(N)o1
InChIInChI=1S/C7H14N4OS/c1-13-5-3-2-4-9-7-11-10-6(8)12-7/h2-5H2,1H3,(H2,8,10)(H,9,11)
InChIKeySBXWCZBZECASAI-UHFFFAOYSA-N
XLogP1.21
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine?
The IUPAC name of 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine (CID 103437299) is 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine?
The canonical SMILES for 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine is CSCCCCNc1nnc(N)o1.
What is the InChIKey of 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine?
The InChIKey is SBXWCZBZECASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-13-5-3-2-4-9-7-11-10-6(8)12-7/h2-5H2,1H3,(H2,8,10)(H,9,11).
What are the key properties of 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine?
2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine has a molecular weight of 202.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylsulfanylbutyl)-1,3,4-oxadiazole-2,5-diamine is sourced from PubChem (CID 103437299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).