3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine

C8H13N3S3 — CID 115385468

IUPAC3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCCC1SCCSC1c1nsc(N)n1
InChIInChI=1S/C8H13N3S3/c1-2-5-6(13-4-3-12-5)7-10-8(9)14-11-7/h5-6H,2-4H2,1H3,(H2,9,10,11)
InChIKeyRZQKGRWQBUBUPP-UHFFFAOYSA-N
MW247.41 g/mol
LogP2.42
Rot. Bonds2

About 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine

3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 115385468) has the molecular formula C8H13N3S3 and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID115385468
Molecular FormulaC8H13N3S3
Molecular Weight247.41 g/mol
Exact Mass247.03
IUPAC Name3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCCC1SCCSC1c1nsc(N)n1
InChIInChI=1S/C8H13N3S3/c1-2-5-6(13-4-3-12-5)7-10-8(9)14-11-7/h5-6H,2-4H2,1H3,(H2,9,10,11)
InChIKeyRZQKGRWQBUBUPP-UHFFFAOYSA-N
XLogP2.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethyl-1,4-dithian-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
CID 113299823
2-[3-(3-ethyl-1,4-dithian-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 115388909
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 115385364
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
[2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-yl]methanamine
CID 113299858
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 115388859
4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine
CID 115385569
2-[2-(3-ethyl-1,4-dithian-2-yl)pyrimidin-4-yl]ethanamine
CID 115388842
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 115388303
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine (CID 115385468) is 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine is CCC1SCCSC1c1nsc(N)n1.
What is the InChIKey of 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RZQKGRWQBUBUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S3/c1-2-5-6(13-4-3-12-5)7-10-8(9)14-11-7/h5-6H,2-4H2,1H3,(H2,9,10,11).
What are the key properties of 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine?
3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 247.41 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 115385468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).