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

C14H16ClN3OS — CID 82426922

IUPAC2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(CCOc2ccc(Cl)c(C)c2)nc1C
InChIInChI=1S/C14H16ClN3OS/c1-8-7-10(3-4-11(8)15)19-6-5-12-18-9(2)13(20-12)14(16)17/h3-4,7H,5-6H2,1-2H3,(H3,16,17)
InChIKeyVDNFKWRPJYZCSH-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.32
Rot. Bonds5

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

2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide (PubChem CID 82426922) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide
PubChem CID82426922
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(CCOc2ccc(Cl)c(C)c2)nc1C
InChIInChI=1S/C14H16ClN3OS/c1-8-7-10(3-4-11(8)15)19-6-5-12-18-9(2)13(20-12)14(16)17/h3-4,7H,5-6H2,1-2H3,(H3,16,17)
InChIKeyVDNFKWRPJYZCSH-UHFFFAOYSA-N
XLogP3.32
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.32
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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Related Compounds

2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
4-ethyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboximidamide
CID 82429750
ethyl 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46741030
2-(4-chloro-3-methylphenoxy)ethanimidamide
CID 43185947
2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboximidamide
CID 82425721
2-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,3-thiazole-5-carboximidamide
CID 82429808
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46741158
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
4-[2-(3,4-dichlorophenoxy)ethoxy]benzenecarboximidamide
CID 61301174
2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 46741139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide (CID 82426922) is 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1sc(CCOc2ccc(Cl)c(C)c2)nc1C.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide?
The InChIKey is VDNFKWRPJYZCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-8-7-10(3-4-11(8)15)19-6-5-12-18-9(2)13(20-12)14(16)17/h3-4,7H,5-6H2,1-2H3,(H3,16,17).
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide?
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide has a molecular weight of 309.82 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 82426922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).