1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine

C13H17N3OS — CID 82666669

IUPAC1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCOc1ccc(Cc2nnc(C(C)N)s2)cc1C
InChIInChI=1S/C13H17N3OS/c1-8-6-10(4-5-11(8)17-3)7-12-15-16-13(18-12)9(2)14/h4-6,9H,7,14H2,1-3H3
InChIKeyKPIXOQGYOKQVDI-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.47
Rot. Bonds4

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

1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 82666669) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID82666669
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCOc1ccc(Cc2nnc(C(C)N)s2)cc1C
InChIInChI=1S/C13H17N3OS/c1-8-6-10(4-5-11(8)17-3)7-12-15-16-13(18-12)9(2)14/h4-6,9H,7,14H2,1-3H3
InChIKeyKPIXOQGYOKQVDI-UHFFFAOYSA-N
XLogP2.47
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 82476204
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82486384
3-(4-methoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 83818376
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923
1-(4-methoxy-3-methylphenyl)propane-2,2-diamine
CID 166666114
4-tert-butyl-5-[(4-methoxy-3-methylphenyl)methyl]-1,3-thiazol-2-amine
CID 62064846
1-(4-methoxy-3-methylphenyl)-N-methylpropan-2-amine;hydrobromide
CID 21150467
1-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-5-[(4-methoxyphenyl)methyl]benzene
CID 146175274
1-[5-(3-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81129833
4-[(4-methoxy-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole
CID 138379101
(4-methoxy-3-methylphenyl)methylhydrazine
CID 53404033

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine (CID 82666669) is 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine is COc1ccc(Cc2nnc(C(C)N)s2)cc1C.
What is the InChIKey of 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is KPIXOQGYOKQVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8-6-10(4-5-11(8)17-3)7-12-15-16-13(18-12)9(2)14/h4-6,9H,7,14H2,1-3H3.
What are the key properties of 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine?
1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 263.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 82666669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).