5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine

C7H14N4OS — CID 106961320

IUPAC5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine
SMILESCSCCNc1nnc(C(C)N)o1
InChIInChI=1S/C7H14N4OS/c1-5(8)6-10-11-7(12-6)9-3-4-13-2/h5H,3-4,8H2,1-2H3,(H,9,11)
InChIKeyPHKCGOVQJWBXSR-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.86
Rot. Bonds5

About 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine

5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106961320) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106961320
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine
SMILESCSCCNc1nnc(C(C)N)o1
InChIInChI=1S/C7H14N4OS/c1-5(8)6-10-11-7(12-6)9-3-4-13-2/h5H,3-4,8H2,1-2H3,(H,9,11)
InChIKeyPHKCGOVQJWBXSR-UHFFFAOYSA-N
XLogP0.86
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.86
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 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine (CID 106961320) is 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine is CSCCNc1nnc(C(C)N)o1.
What is the InChIKey of 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PHKCGOVQJWBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-5(8)6-10-11-7(12-6)9-3-4-13-2/h5H,3-4,8H2,1-2H3,(H,9,11).
What are the key properties of 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine?
5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 202.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-N-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106961320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).