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

C7H12N4O3S — CID 103436941

IUPAC2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NCC2CCS(=O)(=O)C2)o1
InChIInChI=1S/C7H12N4O3S/c8-6-10-11-7(14-6)9-3-5-1-2-15(12,13)4-5/h5H,1-4H2,(H2,8,10)(H,9,11)
InChIKeyBMCYETQEQUHHBO-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.50
Rot. Bonds3

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

2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine (PubChem CID 103436941) has the molecular formula C7H12N4O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine
PubChem CID103436941
Molecular FormulaC7H12N4O3S
Molecular Weight232.26 g/mol
Exact Mass232.06
IUPAC Name2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine
SMILESNc1nnc(NCC2CCS(=O)(=O)C2)o1
InChIInChI=1S/C7H12N4O3S/c8-6-10-11-7(14-6)9-3-5-1-2-15(12,13)4-5/h5H,1-4H2,(H2,8,10)(H,9,11)
InChIKeyBMCYETQEQUHHBO-UHFFFAOYSA-N
XLogP-0.50
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.50
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)methyl]-1,3,4-oxadiazole-2,5-diamine?
The IUPAC name of 2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine (CID 103436941) is 2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine.
What is the SMILES notation for 2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine?
The canonical SMILES for 2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine is Nc1nnc(NCC2CCS(=O)(=O)C2)o1.
What is the InChIKey of 2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine?
The InChIKey is BMCYETQEQUHHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S/c8-6-10-11-7(14-6)9-3-5-1-2-15(12,13)4-5/h5H,1-4H2,(H2,8,10)(H,9,11).
What are the key properties of 2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine?
2-N-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazole-2,5-diamine has a molecular weight of 232.26 g/mol, XLogP of -0.50, 3 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)methyl]-1,3,4-oxadiazole-2,5-diamine is sourced from PubChem (CID 103436941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).