dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium

C12H17N2S+ — CID 134877300

IUPACdimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium
SMILESCc1cc2sc(C)c(C)n2c1C=[N+](C)C
InChIInChI=1S/C12H17N2S/c1-8-6-12-14(9(2)10(3)15-12)11(8)7-13(4)5/h6-7H,1-5H3/q+1
InChIKeyKXEIUOOFAXYDCR-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.62
Rot. Bonds1

About dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium

dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium (PubChem CID 134877300) has the molecular formula C12H17N2S+ and a molecular weight of 221.35 g/mol. Its IUPAC name is dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium.

Molecular Properties

Compound Namedimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium
PubChem CID134877300
Molecular FormulaC12H17N2S+
Molecular Weight221.35 g/mol
Exact Mass221.11
IUPAC Namedimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium
SMILESCc1cc2sc(C)c(C)n2c1C=[N+](C)C
InChIInChI=1S/C12H17N2S/c1-8-6-12-14(9(2)10(3)15-12)11(8)7-13(4)5/h6-7H,1-5H3/q+1
InChIKeyKXEIUOOFAXYDCR-UHFFFAOYSA-N
XLogP2.62
TPSA7.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium?
The IUPAC name of dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium (CID 134877300) is dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium.
What is the SMILES notation for dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium?
The canonical SMILES for dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium is Cc1cc2sc(C)c(C)n2c1C=[N+](C)C.
What is the InChIKey of dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium?
The InChIKey is KXEIUOOFAXYDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2S/c1-8-6-12-14(9(2)10(3)15-12)11(8)7-13(4)5/h6-7H,1-5H3/q+1.
What are the key properties of dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium?
dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium has a molecular weight of 221.35 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2,3,6-trimethylpyrrolo[2,1-b][1,3]thiazol-5-yl)methylidene]azanium is sourced from PubChem (CID 134877300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).