5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine

C7H12N4O2S — CID 66277901

IUPAC5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NCC2COCCO2)n1
InChIInChI=1S/C7H12N4O2S/c8-6-10-7(14-11-6)9-3-5-4-12-1-2-13-5/h5H,1-4H2,(H3,8,9,10,11)
InChIKeyHQZFMWXPHTXGBS-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.05
Rot. Bonds3

About 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine

5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 66277901) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID66277901
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NCC2COCCO2)n1
InChIInChI=1S/C7H12N4O2S/c8-6-10-7(14-11-6)9-3-5-4-12-1-2-13-5/h5H,1-4H2,(H3,8,9,10,11)
InChIKeyHQZFMWXPHTXGBS-UHFFFAOYSA-N
XLogP-0.05
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine (CID 66277901) is 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine is Nc1nsc(NCC2COCCO2)n1.
What is the InChIKey of 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is HQZFMWXPHTXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c8-6-10-7(14-11-6)9-3-5-4-12-1-2-13-5/h5H,1-4H2,(H3,8,9,10,11).
What are the key properties of 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 216.27 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,4-dioxan-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 66277901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).