N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine

C12H14ClN3OS — CID 65272748

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCCOc1ccc(Nc2nc(C)ns2)cc1CCl
InChIInChI=1S/C12H14ClN3OS/c1-3-17-11-5-4-10(6-9(11)7-13)15-12-14-8(2)16-18-12/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyQGCOBLLOTKZNRY-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.73
Rot. Bonds5

About N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine

N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 65272748) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID65272748
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCCOc1ccc(Nc2nc(C)ns2)cc1CCl
InChIInChI=1S/C12H14ClN3OS/c1-3-17-11-5-4-10(6-9(11)7-13)15-12-14-8(2)16-18-12/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyQGCOBLLOTKZNRY-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(chloromethyl)-4-ethoxyphenyl]-6-ethylpyrimidin-4-amine
CID 65028591
N-[3-(aminomethyl)-4-ethoxyphenyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 65278006
N-[3-(chloromethyl)-4-ethoxyphenyl]-5-methoxypyridin-2-amine
CID 106505088
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
3-methyl-N-(4-methylphenyl)-1,2,4-thiadiazol-5-amine
CID 130007374
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine
CID 65028798
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644384
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65178379
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
CID 65024656
N-[3-(aminomethyl)-4-ethoxyphenyl]-2,6-dimethylpyrimidin-4-amine
CID 63760596

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine (CID 65272748) is N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine is CCOc1ccc(Nc2nc(C)ns2)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is QGCOBLLOTKZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-3-17-11-5-4-10(6-9(11)7-13)15-12-14-8(2)16-18-12/h4-6H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine?
N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 283.78 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65272748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).