3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one

C6H6N2OS3 — CID 87696845

IUPAC3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(N=C=S)SC1=S
InChIInChI=1S/C6H6N2OS3/c1-2-8-5(9)4(7-3-10)12-6(8)11/h4H,2H2,1H3
InChIKeyNIEKOWIUYBFJCE-UHFFFAOYSA-N
MW218.33 g/mol
LogP1.30
Rot. Bonds2

About 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87696845) has the molecular formula C6H6N2OS3 and a molecular weight of 218.33 g/mol. Its IUPAC name is 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87696845
Molecular FormulaC6H6N2OS3
Molecular Weight218.33 g/mol
Exact Mass217.96
IUPAC Name3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(N=C=S)SC1=S
InChIInChI=1S/C6H6N2OS3/c1-2-8-5(9)4(7-3-10)12-6(8)11/h4H,2H2,1H3
InChIKeyNIEKOWIUYBFJCE-UHFFFAOYSA-N
XLogP1.30
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87696845) is 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(N=C=S)SC1=S.
What is the InChIKey of 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NIEKOWIUYBFJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS3/c1-2-8-5(9)4(7-3-10)12-6(8)11/h4H,2H2,1H3.
What are the key properties of 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 218.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-isothiocyanato-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87696845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).