5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine

C7H12N4O2S2 — CID 66278552

IUPAC5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C7H12N4O2S2/c8-6-10-7(14-11-6)9-5-1-3-15(12,13)4-2-5/h5H,1-4H2,(H3,8,9,10,11)
InChIKeyWXRDAAFOYHJEOB-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.11
Rot. Bonds2

About 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine

5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 66278552) has the molecular formula C7H12N4O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID66278552
Molecular FormulaC7H12N4O2S2
Molecular Weight248.33 g/mol
Exact Mass248.04
IUPAC Name5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C7H12N4O2S2/c8-6-10-7(14-11-6)9-5-1-3-15(12,13)4-2-5/h5H,1-4H2,(H3,8,9,10,11)
InChIKeyWXRDAAFOYHJEOB-UHFFFAOYSA-N
XLogP0.11
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine (CID 66278552) is 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine is Nc1nsc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is WXRDAAFOYHJEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S2/c8-6-10-7(14-11-6)9-5-1-3-15(12,13)4-2-5/h5H,1-4H2,(H3,8,9,10,11).
What are the key properties of 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine?
5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 248.33 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 66278552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).