3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine

C11H13N2S+ — CID 840781

IUPAC3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine
SMILESCc1csc(Nc2ccccc2)[n+]1C
InChIInChI=1S/C11H12N2S/c1-9-8-14-11(13(9)2)12-10-6-4-3-5-7-10/h3-8H,1-2H3/p+1
InChIKeyDHCNMNPNNXRRBJ-UHFFFAOYSA-O
MW205.31 g/mol
LogP2.62
Rot. Bonds2

About 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine

3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine (PubChem CID 840781) has the molecular formula C11H13N2S+ and a molecular weight of 205.31 g/mol. Its IUPAC name is 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine
PubChem CID840781
Molecular FormulaC11H13N2S+
Molecular Weight205.31 g/mol
Exact Mass205.08
IUPAC Name3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine
SMILESCc1csc(Nc2ccccc2)[n+]1C
InChIInChI=1S/C11H12N2S/c1-9-8-14-11(13(9)2)12-10-6-4-3-5-7-10/h3-8H,1-2H3/p+1
InChIKeyDHCNMNPNNXRRBJ-UHFFFAOYSA-O
XLogP2.62
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.62
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 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine (CID 840781) is 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine is Cc1csc(Nc2ccccc2)[n+]1C.
What is the InChIKey of 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is DHCNMNPNNXRRBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2S/c1-9-8-14-11(13(9)2)12-10-6-4-3-5-7-10/h3-8H,1-2H3/p+1.
What are the key properties of 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine?
3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 205.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-phenyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 840781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).