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

C6H10N4O3S — CID 103436500

IUPAC2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NC2CCS(=O)(=O)C2)o1
InChIInChI=1S/C6H10N4O3S/c7-5-9-10-6(13-5)8-4-1-2-14(11,12)3-4/h4H,1-3H2,(H2,7,9)(H,8,10)
InChIKeyIYSHBPQYQAMXTC-UHFFFAOYSA-N
MW218.24 g/mol
LogP-0.75
Rot. Bonds2

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

2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine (PubChem CID 103436500) has the molecular formula C6H10N4O3S and a molecular weight of 218.24 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
PubChem CID103436500
Molecular FormulaC6H10N4O3S
Molecular Weight218.24 g/mol
Exact Mass218.05
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NC2CCS(=O)(=O)C2)o1
InChIInChI=1S/C6H10N4O3S/c7-5-9-10-6(13-5)8-4-1-2-14(11,12)3-4/h4H,1-3H2,(H2,7,9)(H,8,10)
InChIKeyIYSHBPQYQAMXTC-UHFFFAOYSA-N
XLogP-0.75
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine (CID 103436500) is 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine is Nc1nnc(NC2CCS(=O)(=O)C2)o1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
The InChIKey is IYSHBPQYQAMXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O3S/c7-5-9-10-6(13-5)8-4-1-2-14(11,12)3-4/h4H,1-3H2,(H2,7,9)(H,8,10).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine has a molecular weight of 218.24 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine is sourced from PubChem (CID 103436500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).