5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C9H16N2O2S2 — CID 170382415

IUPAC5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)(CO)NCC1SC(=S)NC1=O
InChIInChI=1S/C9H16N2O2S2/c1-3-9(2,5-12)10-4-6-7(13)11-8(14)15-6/h6,10,12H,3-5H2,1-2H3,(H,11,13,14)
InChIKeyCXUGXRRMWZSUJB-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.25
Rot. Bonds5

About 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 170382415) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID170382415
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)(CO)NCC1SC(=S)NC1=O
InChIInChI=1S/C9H16N2O2S2/c1-3-9(2,5-12)10-4-6-7(13)11-8(14)15-6/h6,10,12H,3-5H2,1-2H3,(H,11,13,14)
InChIKeyCXUGXRRMWZSUJB-UHFFFAOYSA-N
XLogP0.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.25
H-Bond Donors ≤ 53
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 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 170382415) is 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)(CO)NCC1SC(=S)NC1=O.
What is the InChIKey of 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CXUGXRRMWZSUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-3-9(2,5-12)10-4-6-7(13)11-8(14)15-6/h6,10,12H,3-5H2,1-2H3,(H,11,13,14).
What are the key properties of 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 248.37 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 170382415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).