4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C5H9N3OS2 — CID 63959363

IUPAC4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCSCCn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C5H9N3OS2/c1-11-3-2-8-4(9)6-7-5(8)10/h2-3H2,1H3,(H,6,9)(H,7,10)
InChIKeyYAKMJRVIQKOWEK-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.60
Rot. Bonds3

About 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 63959363) has the molecular formula C5H9N3OS2 and a molecular weight of 191.28 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID63959363
Molecular FormulaC5H9N3OS2
Molecular Weight191.28 g/mol
Exact Mass191.02
IUPAC Name4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCSCCn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C5H9N3OS2/c1-11-3-2-8-4(9)6-7-5(8)10/h2-3H2,1H3,(H,6,9)(H,7,10)
InChIKeyYAKMJRVIQKOWEK-UHFFFAOYSA-N
XLogP0.60
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide
CID 62898214
4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 114619147
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 80686363
4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62988581
4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 164654769
4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107165248
6-amino-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 63964773
4-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898027
4-(cyclobutylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898586
3-(2-methylsulfanylethyl)-2-propylimidazolidin-4-one
CID 83257532
4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 106006024
6-ethyl-1-(2-methylsulfanylethyl)piperazine-2,5-dione
CID 64971596

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 63959363) is 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CSCCn1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is YAKMJRVIQKOWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS2/c1-11-3-2-8-4(9)6-7-5(8)10/h2-3H2,1H3,(H,6,9)(H,7,10).
What are the key properties of 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 191.28 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 63959363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).