2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide

C15H19N3OS — CID 82431812

IUPAC2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(COc2ccccc2C)nc1CCC
InChIInChI=1S/C15H19N3OS/c1-3-6-11-14(15(16)17)20-13(18-11)9-19-12-8-5-4-7-10(12)2/h4-5,7-8H,3,6,9H2,1-2H3,(H3,16,17)
InChIKeyQHPSXLYCPZEPBB-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.27
Rot. Bonds6

About 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide

2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide (PubChem CID 82431812) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide
PubChem CID82431812
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(COc2ccccc2C)nc1CCC
InChIInChI=1S/C15H19N3OS/c1-3-6-11-14(15(16)17)20-13(18-11)9-19-12-8-5-4-7-10(12)2/h4-5,7-8H,3,6,9H2,1-2H3,(H3,16,17)
InChIKeyQHPSXLYCPZEPBB-UHFFFAOYSA-N
XLogP3.27
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.27
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 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide (CID 82431812) is 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1sc(COc2ccccc2C)nc1CCC.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide?
The InChIKey is QHPSXLYCPZEPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-3-6-11-14(15(16)17)20-13(18-11)9-19-12-8-5-4-7-10(12)2/h4-5,7-8H,3,6,9H2,1-2H3,(H3,16,17).
What are the key properties of 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide?
2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide has a molecular weight of 289.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 82431812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).