1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine

C7H13N5O2S — CID 166862692

IUPAC1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine
SMILESCCSNCc1nc(C(N)CN=O)no1
InChIInChI=1S/C7H13N5O2S/c1-2-15-10-4-6-11-7(12-14-6)5(8)3-9-13/h5,10H,2-4,8H2,1H3
InChIKeyPYVAZXUOHLRKFC-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.59
Rot. Bonds7

About 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine

1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine (PubChem CID 166862692) has the molecular formula C7H13N5O2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine.

Molecular Properties

Compound Name1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine
PubChem CID166862692
Molecular FormulaC7H13N5O2S
Molecular Weight231.28 g/mol
Exact Mass231.08
IUPAC Name1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine
SMILESCCSNCc1nc(C(N)CN=O)no1
InChIInChI=1S/C7H13N5O2S/c1-2-15-10-4-6-11-7(12-14-6)5(8)3-9-13/h5,10H,2-4,8H2,1H3
InChIKeyPYVAZXUOHLRKFC-UHFFFAOYSA-N
XLogP0.59
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine?
The IUPAC name of 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine (CID 166862692) is 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine.
What is the SMILES notation for 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine?
The canonical SMILES for 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine is CCSNCc1nc(C(N)CN=O)no1.
What is the InChIKey of 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine?
The InChIKey is PYVAZXUOHLRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2S/c1-2-15-10-4-6-11-7(12-14-6)5(8)3-9-13/h5,10H,2-4,8H2,1H3.
What are the key properties of 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine?
1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine has a molecular weight of 231.28 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(ethylsulfanylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-nitrosoethanamine is sourced from PubChem (CID 166862692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).