4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide

C12H15IN2OS — CID 154879189

IUPAC4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide
SMILESCOc1ccc(-c2c(C)sc(N)[n+]2C)cc1.[I-]
InChIInChI=1S/C12H14N2OS.HI/c1-8-11(14(2)12(13)16-8)9-4-6-10(15-3)7-5-9;/h4-7,13H,1-3H3;1H
InChIKeyZOVUBVDAGSYOLA-UHFFFAOYSA-N
MW362.24 g/mol
LogP-0.86
Rot. Bonds2

About 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide

4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide (PubChem CID 154879189) has the molecular formula C12H15IN2OS and a molecular weight of 362.24 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide
PubChem CID154879189
Molecular FormulaC12H15IN2OS
Molecular Weight362.24 g/mol
Exact Mass361.99
IUPAC Name4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide
SMILESCOc1ccc(-c2c(C)sc(N)[n+]2C)cc1.[I-]
InChIInChI=1S/C12H14N2OS.HI/c1-8-11(14(2)12(13)16-8)9-4-6-10(15-3)7-5-9;/h4-7,13H,1-3H3;1H
InChIKeyZOVUBVDAGSYOLA-UHFFFAOYSA-N
XLogP-0.86
TPSA39.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
CID 50901856
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium-5-thiolate
CID 50901858
1-(113C)methoxy-4-methylbenzene
CID 166176950
methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
1-methoxy-4-methylbenzene;propane
CID 142064987
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
3-bromo-4-(4-methoxyphenyl)-2,5-dimethylthiophene
CID 134832933
2-chloro-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 62942162
1-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propan-1-amine
CID 61336837
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1,3-oxazol-3-ium-5-olate
CID 50901848

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
The IUPAC name of 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide (CID 154879189) is 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide.
What is the SMILES notation for 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
The canonical SMILES for 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide is COc1ccc(-c2c(C)sc(N)[n+]2C)cc1.[I-].
What is the InChIKey of 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
The InChIKey is ZOVUBVDAGSYOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS.HI/c1-8-11(14(2)12(13)16-8)9-4-6-10(15-3)7-5-9;/h4-7,13H,1-3H3;1H.
What are the key properties of 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide?
4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide has a molecular weight of 362.24 g/mol, XLogP of -0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-3-ium-2-amine iodide is sourced from PubChem (CID 154879189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).