N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C12H15N3OS — CID 80623942

IUPACN-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccc(C)cc2)s1
InChIInChI=1S/C12H15N3OS/c1-3-13-8-11-14-15-12(17-11)16-10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3
InChIKeyWJUFXDNBCLRVIK-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.75
Rot. Bonds5

About N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80623942) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80623942
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccc(C)cc2)s1
InChIInChI=1S/C12H15N3OS/c1-3-13-8-11-14-15-12(17-11)16-10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3
InChIKeyWJUFXDNBCLRVIK-UHFFFAOYSA-N
XLogP2.75
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620757
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624392
N-[[5-(3,5-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80619941
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
1-[5-(4-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620937
N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624780
N-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80620284
N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 81345922
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[[5-(4-chloronaphthalen-1-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624735

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80623942) is N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2ccc(C)cc2)s1.
What is the InChIKey of N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is WJUFXDNBCLRVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-13-8-11-14-15-12(17-11)16-10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3.
What are the key properties of N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 249.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80623942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).