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

C6H12N4OS — CID 142434872

IUPAC3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine
SMILESCOCCCNc1nsc(N)n1
InChIInChI=1S/C6H12N4OS/c1-11-4-2-3-8-6-9-5(7)12-10-6/h2-4H2,1H3,(H3,7,8,9,10)
InChIKeyQSSUBGMDIXGTLM-UHFFFAOYSA-N
MW188.26 g/mol
LogP0.57
Rot. Bonds5

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

3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 142434872) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID142434872
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine
SMILESCOCCCNc1nsc(N)n1
InChIInChI=1S/C6H12N4OS/c1-11-4-2-3-8-6-9-5(7)12-10-6/h2-4H2,1H3,(H3,7,8,9,10)
InChIKeyQSSUBGMDIXGTLM-UHFFFAOYSA-N
XLogP0.57
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine (CID 142434872) is 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine is COCCCNc1nsc(N)n1.
What is the InChIKey of 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is QSSUBGMDIXGTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-11-4-2-3-8-6-9-5(7)12-10-6/h2-4H2,1H3,(H3,7,8,9,10).
What are the key properties of 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine?
3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 188.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methoxypropyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 142434872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).