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

C8H14N4S2 — CID 80612388

IUPAC5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NCC2CCCCS2)n1
InChIInChI=1S/C8H14N4S2/c9-7-11-8(14-12-7)10-5-6-3-1-2-4-13-6/h6H,1-5H2,(H3,9,10,11,12)
InChIKeyPURRCLUIPXVGQB-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.82
Rot. Bonds3

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

5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 80612388) has the molecular formula C8H14N4S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID80612388
Molecular FormulaC8H14N4S2
Molecular Weight230.36 g/mol
Exact Mass230.07
IUPAC Name5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
SMILESNc1nsc(NCC2CCCCS2)n1
InChIInChI=1S/C8H14N4S2/c9-7-11-8(14-12-7)10-5-6-3-1-2-4-13-6/h6H,1-5H2,(H3,9,10,11,12)
InChIKeyPURRCLUIPXVGQB-UHFFFAOYSA-N
XLogP1.82
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine (CID 80612388) is 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine is Nc1nsc(NCC2CCCCS2)n1.
What is the InChIKey of 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is PURRCLUIPXVGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S2/c9-7-11-8(14-12-7)10-5-6-3-1-2-4-13-6/h6H,1-5H2,(H3,9,10,11,12).
What are the key properties of 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine?
5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 230.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(thian-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 80612388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).