3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H20N2O2S4 — CID 139237267

IUPAC3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(C2SC(=S)N(CCCC)C2=O)SC1=S
InChIInChI=1S/C14H20N2O2S4/c1-3-5-7-15-11(17)9(21-13(15)19)10-12(18)16(8-6-4-2)14(20)22-10/h9-10H,3-8H2,1-2H3
InChIKeyBBXLTWLEHANDSY-UHFFFAOYSA-N
MW376.59 g/mol
LogP3.04
Rot. Bonds7

About 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 139237267) has the molecular formula C14H20N2O2S4 and a molecular weight of 376.59 g/mol. Its IUPAC name is 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID139237267
Molecular FormulaC14H20N2O2S4
Molecular Weight376.59 g/mol
Exact Mass376.04
IUPAC Name3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(C2SC(=S)N(CCCC)C2=O)SC1=S
InChIInChI=1S/C14H20N2O2S4/c1-3-5-7-15-11(17)9(21-13(15)19)10-12(18)16(8-6-4-2)14(20)22-10/h9-10H,3-8H2,1-2H3
InChIKeyBBXLTWLEHANDSY-UHFFFAOYSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 139237267) is 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(C2SC(=S)N(CCCC)C2=O)SC1=S.
What is the InChIKey of 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BBXLTWLEHANDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S4/c1-3-5-7-15-11(17)9(21-13(15)19)10-12(18)16(8-6-4-2)14(20)22-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 376.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 139237267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).