N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide

C16H21FN2OS2 — CID 3825982

IUPACN-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide
SMILESCCCCN1C(=S)SC(C)(C)C1[N+]([O-])=Cc1ccccc1F
InChIInChI=1S/C16H21FN2OS2/c1-4-5-10-18-14(16(2,3)22-15(18)21)19(20)11-12-8-6-7-9-13(12)17/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeySMGBVEFRSSVHRG-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.99
Rot. Bonds5

About N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide

N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide (PubChem CID 3825982) has the molecular formula C16H21FN2OS2 and a molecular weight of 340.49 g/mol. Its IUPAC name is N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide.

Molecular Properties

Compound NameN-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide
PubChem CID3825982
Molecular FormulaC16H21FN2OS2
Molecular Weight340.49 g/mol
Exact Mass340.11
IUPAC NameN-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide
SMILESCCCCN1C(=S)SC(C)(C)C1[N+]([O-])=Cc1ccccc1F
InChIInChI=1S/C16H21FN2OS2/c1-4-5-10-18-14(16(2,3)22-15(18)21)19(20)11-12-8-6-7-9-13(12)17/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeySMGBVEFRSSVHRG-UHFFFAOYSA-N
XLogP3.99
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide?
The IUPAC name of N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide (CID 3825982) is N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide.
What is the SMILES notation for N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide?
The canonical SMILES for N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide is CCCCN1C(=S)SC(C)(C)C1[N+]([O-])=Cc1ccccc1F.
What is the InChIKey of N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide?
The InChIKey is SMGBVEFRSSVHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS2/c1-4-5-10-18-14(16(2,3)22-15(18)21)19(20)11-12-8-6-7-9-13(12)17/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide?
N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide has a molecular weight of 340.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-(2-fluorophenyl)methanimine oxide is sourced from PubChem (CID 3825982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).