1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate

C10H10F3N3O2S — CID 19374676

IUPAC1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate
SMILESCn1c(=S)[nH]c2c[n+](C)ccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H9N3S.C2HF3O2/c1-10-4-3-7-6(5-10)9-8(12)11(7)2;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)
InChIKeyAUFQPKDEBFJNJY-UHFFFAOYSA-N
MW293.27 g/mol
LogP0.36
Rot. Bonds

About 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate

1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate (PubChem CID 19374676) has the molecular formula C10H10F3N3O2S and a molecular weight of 293.27 g/mol. Its IUPAC name is 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate
PubChem CID19374676
Molecular FormulaC10H10F3N3O2S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Name1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate
SMILESCn1c(=S)[nH]c2c[n+](C)ccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H9N3S.C2HF3O2/c1-10-4-3-7-6(5-10)9-8(12)11(7)2;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)
InChIKeyAUFQPKDEBFJNJY-UHFFFAOYSA-N
XLogP0.36
TPSA64.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate?
The IUPAC name of 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate (CID 19374676) is 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate?
The canonical SMILES for 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate is Cn1c(=S)[nH]c2c[n+](C)ccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate?
The InChIKey is AUFQPKDEBFJNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S.C2HF3O2/c1-10-4-3-7-6(5-10)9-8(12)11(7)2;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7).
What are the key properties of 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate?
1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate has a molecular weight of 293.27 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3H-imidazo[4,5-c]pyridin-5-ium-2-thione;2,2,2-trifluoroacetate is sourced from PubChem (CID 19374676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).