3-methyl-1,3-thiazol-3-ium-2-amine iodide

C4H7IN2S — CID 12510383

IUPAC3-methyl-1,3-thiazol-3-ium-2-amine iodide
SMILESC[n+]1ccsc1N.[I-]
InChIInChI=1S/C4H6N2S.HI/c1-6-2-3-7-4(6)5;/h2-3,5H,1H3;1H
InChIKeyDJQQQCZPDHWBOX-UHFFFAOYSA-N
MW242.09 g/mol
LogP-2.84
Rot. Bonds

About 3-methyl-1,3-thiazol-3-ium-2-amine iodide

3-methyl-1,3-thiazol-3-ium-2-amine iodide (PubChem CID 12510383) has the molecular formula C4H7IN2S and a molecular weight of 242.09 g/mol. Its IUPAC name is 3-methyl-1,3-thiazol-3-ium-2-amine iodide.

Molecular Properties

Compound Name3-methyl-1,3-thiazol-3-ium-2-amine iodide
PubChem CID12510383
Molecular FormulaC4H7IN2S
Molecular Weight242.09 g/mol
Exact Mass241.94
IUPAC Name3-methyl-1,3-thiazol-3-ium-2-amine iodide
SMILESC[n+]1ccsc1N.[I-]
InChIInChI=1S/C4H6N2S.HI/c1-6-2-3-7-4(6)5;/h2-3,5H,1H3;1H
InChIKeyDJQQQCZPDHWBOX-UHFFFAOYSA-N
XLogP-2.84
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 5-2.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-thiazol-3-ium-2-amine iodide?
The IUPAC name of 3-methyl-1,3-thiazol-3-ium-2-amine iodide (CID 12510383) is 3-methyl-1,3-thiazol-3-ium-2-amine iodide.
What is the SMILES notation for 3-methyl-1,3-thiazol-3-ium-2-amine iodide?
The canonical SMILES for 3-methyl-1,3-thiazol-3-ium-2-amine iodide is C[n+]1ccsc1N.[I-].
What is the InChIKey of 3-methyl-1,3-thiazol-3-ium-2-amine iodide?
The InChIKey is DJQQQCZPDHWBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S.HI/c1-6-2-3-7-4(6)5;/h2-3,5H,1H3;1H.
What are the key properties of 3-methyl-1,3-thiazol-3-ium-2-amine iodide?
3-methyl-1,3-thiazol-3-ium-2-amine iodide has a molecular weight of 242.09 g/mol, XLogP of -2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-thiazol-3-ium-2-amine iodide is sourced from PubChem (CID 12510383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).