3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride

C10H11ClN2S — CID 130155625

IUPAC3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride
SMILESC[n+]1cc(N)sc1-c1ccccc1.[Cl-]
InChIInChI=1S/C10H11N2S.ClH/c1-12-7-9(11)13-10(12)8-5-3-2-4-6-8;/h2-7H,11H2,1H3;1H/q+1;/p-1
InChIKeyMZTDXTMPHGUUSG-UHFFFAOYSA-M
MW226.73 g/mol
LogP-1.17
Rot. Bonds1

About 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride

3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride (PubChem CID 130155625) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride.

Molecular Properties

Compound Name3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride
PubChem CID130155625
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride
SMILESC[n+]1cc(N)sc1-c1ccccc1.[Cl-]
InChIInChI=1S/C10H11N2S.ClH/c1-12-7-9(11)13-10(12)8-5-3-2-4-6-8;/h2-7H,11H2,1H3;1H/q+1;/p-1
InChIKeyMZTDXTMPHGUUSG-UHFFFAOYSA-M
XLogP-1.17
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride?
The IUPAC name of 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride (CID 130155625) is 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride.
What is the SMILES notation for 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride?
The canonical SMILES for 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride is C[n+]1cc(N)sc1-c1ccccc1.[Cl-].
What is the InChIKey of 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride?
The InChIKey is MZTDXTMPHGUUSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2S.ClH/c1-12-7-9(11)13-10(12)8-5-3-2-4-6-8;/h2-7H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride?
3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride has a molecular weight of 226.73 g/mol, XLogP of -1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-1,3-thiazol-3-ium-5-amine chloride is sourced from PubChem (CID 130155625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).