1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine

C11H16N3OS2+ — CID 172717771

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine
SMILESCC(C)(C)c1cnc(CS[s+]2ccnc2N)o1
InChIInChI=1S/C11H16N3OS2/c1-11(2,3)8-6-14-9(15-8)7-16-17-5-4-13-10(17)12/h4-6H,7H2,1-3H3,(H2,12,13)/q+1
InChIKeyGCDQDOVGPSDITJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.39
Rot. Bonds3

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine (PubChem CID 172717771) has the molecular formula C11H16N3OS2+ and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine
PubChem CID172717771
Molecular FormulaC11H16N3OS2+
Molecular Weight270.40 g/mol
Exact Mass270.07
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine
SMILESCC(C)(C)c1cnc(CS[s+]2ccnc2N)o1
InChIInChI=1S/C11H16N3OS2/c1-11(2,3)8-6-14-9(15-8)7-16-17-5-4-13-10(17)12/h4-6H,7H2,1-3H3,(H2,12,13)/q+1
InChIKeyGCDQDOVGPSDITJ-UHFFFAOYSA-N
XLogP3.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine (CID 172717771) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine is CC(C)(C)c1cnc(CS[s+]2ccnc2N)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine?
The InChIKey is GCDQDOVGPSDITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3OS2/c1-11(2,3)8-6-14-9(15-8)7-16-17-5-4-13-10(17)12/h4-6H,7H2,1-3H3,(H2,12,13)/q+1.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine has a molecular weight of 270.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-1-ium-2-amine is sourced from PubChem (CID 172717771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).