1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea

C10H9N3O3S3 — CID 10041405

IUPAC1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea
SMILESO=C(NN1C(=O)CSC1=S)NS(=O)c1ccccc1
InChIInChI=1S/C10H9N3O3S3/c14-8-6-18-10(17)13(8)11-9(15)12-19(16)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12,15)
InChIKeyGKUSQSMUDMDTED-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.78
Rot. Bonds3

About 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea

1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea (PubChem CID 10041405) has the molecular formula C10H9N3O3S3 and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea.

Molecular Properties

Compound Name1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea
PubChem CID10041405
Molecular FormulaC10H9N3O3S3
Molecular Weight315.40 g/mol
Exact Mass314.98
IUPAC Name1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea
SMILESO=C(NN1C(=O)CSC1=S)NS(=O)c1ccccc1
InChIInChI=1S/C10H9N3O3S3/c14-8-6-18-10(17)13(8)11-9(15)12-19(16)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12,15)
InChIKeyGKUSQSMUDMDTED-UHFFFAOYSA-N
XLogP0.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea?
The IUPAC name of 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea (CID 10041405) is 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea.
What is the SMILES notation for 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea?
The canonical SMILES for 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea is O=C(NN1C(=O)CSC1=S)NS(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea?
The InChIKey is GKUSQSMUDMDTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S3/c14-8-6-18-10(17)13(8)11-9(15)12-19(16)7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12,15).
What are the key properties of 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea?
1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea has a molecular weight of 315.40 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)urea is sourced from PubChem (CID 10041405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).