3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine

C3H3N3O4S — CID 141036238

IUPAC3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine
SMILESNn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C3H3N3O4S/c4-6-1-2-5-3(6)10-11(7,8)9-2/h1H,4H2
InChIKeyBBHOFFZRHOVJAY-UHFFFAOYSA-N
MW177.14 g/mol
LogP-1.39
Rot. Bonds

About 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine

3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine (PubChem CID 141036238) has the molecular formula C3H3N3O4S and a molecular weight of 177.14 g/mol. Its IUPAC name is 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine.

Molecular Properties

Compound Name3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine
PubChem CID141036238
Molecular FormulaC3H3N3O4S
Molecular Weight177.14 g/mol
Exact Mass176.98
IUPAC Name3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine
SMILESNn1cc2nc1OS(=O)(=O)O2
InChIInChI=1S/C3H3N3O4S/c4-6-1-2-5-3(6)10-11(7,8)9-2/h1H,4H2
InChIKeyBBHOFFZRHOVJAY-UHFFFAOYSA-N
XLogP-1.39
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.14
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine with MolForge

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Related Compounds

1-Methylimidazole sulfate
CID 138376780
3,3-Dioxo-2,4-dioxa-3lambda6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-dien-7-amine
CID 140584417
7-Azido-2,4-dioxa-3lambda6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
CID 141474814

Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine?
The IUPAC name of 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine (CID 141036238) is 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine.
What is the SMILES notation for 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine?
The canonical SMILES for 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine is Nn1cc2nc1OS(=O)(=O)O2.
What is the InChIKey of 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine?
The InChIKey is BBHOFFZRHOVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O4S/c4-6-1-2-5-3(6)10-11(7,8)9-2/h1H,4H2.
What are the key properties of 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine?
3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine has a molecular weight of 177.14 g/mol, XLogP of -1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-2,4-dioxa-3λ6-thia-6,8-diazabicyclo[3.2.1]octa-1(7),5(8)-dien-6-amine is sourced from PubChem (CID 141036238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).