4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide

C16H19N3OS — CID 82436538

IUPAC4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(COc2c(C)cccc2C)nc1C1CC1
InChIInChI=1S/C16H19N3OS/c1-9-4-3-5-10(2)14(9)20-8-12-19-13(11-6-7-11)15(21-12)16(17)18/h3-5,11H,6-8H2,1-2H3,(H3,17,18)
InChIKeyWESZBUUHDYEJRG-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.50
Rot. Bonds5

About 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide

4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide (PubChem CID 82436538) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide
PubChem CID82436538
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(COc2c(C)cccc2C)nc1C1CC1
InChIInChI=1S/C16H19N3OS/c1-9-4-3-5-10(2)14(9)20-8-12-19-13(11-6-7-11)15(21-12)16(17)18/h3-5,11H,6-8H2,1-2H3,(H3,17,18)
InChIKeyWESZBUUHDYEJRG-UHFFFAOYSA-N
XLogP3.50
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide?
The IUPAC name of 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide (CID 82436538) is 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1sc(COc2c(C)cccc2C)nc1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide?
The InChIKey is WESZBUUHDYEJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-9-4-3-5-10(2)14(9)20-8-12-19-13(11-6-7-11)15(21-12)16(17)18/h3-5,11H,6-8H2,1-2H3,(H3,17,18).
What are the key properties of 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide?
4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide has a molecular weight of 301.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 82436538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).