benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium

C13H17N2OS2+ — CID 23986739

IUPACbenzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium
SMILESCN1C(=S)SC(C)(C)C1[N+](O)=Cc1ccccc1
InChIInChI=1S/C13H17N2OS2/c1-13(2)11(14(3)12(17)18-13)15(16)9-10-7-5-4-6-8-10/h4-9,11,16H,1-3H3/q+1
InChIKeyYTGYYFRHHWFFEK-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.58
Rot. Bonds2

About benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium

benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium (PubChem CID 23986739) has the molecular formula C13H17N2OS2+ and a molecular weight of 281.43 g/mol. Its IUPAC name is benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium.

Molecular Properties

Compound Namebenzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium
PubChem CID23986739
Molecular FormulaC13H17N2OS2+
Molecular Weight281.43 g/mol
Exact Mass281.08
IUPAC Namebenzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium
SMILESCN1C(=S)SC(C)(C)C1[N+](O)=Cc1ccccc1
InChIInChI=1S/C13H17N2OS2/c1-13(2)11(14(3)12(17)18-13)15(16)9-10-7-5-4-6-8-10/h4-9,11,16H,1-3H3/q+1
InChIKeyYTGYYFRHHWFFEK-UHFFFAOYSA-N
XLogP2.58
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
The IUPAC name of benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium (CID 23986739) is benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium.
What is the SMILES notation for benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
The canonical SMILES for benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium is CN1C(=S)SC(C)(C)C1[N+](O)=Cc1ccccc1.
What is the InChIKey of benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
The InChIKey is YTGYYFRHHWFFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2OS2/c1-13(2)11(14(3)12(17)18-13)15(16)9-10-7-5-4-6-8-10/h4-9,11,16H,1-3H3/q+1.
What are the key properties of benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium?
benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium has a molecular weight of 281.43 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-hydroxy-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)azanium is sourced from PubChem (CID 23986739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).