1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine

C13H17N3OS2 — CID 64648413

IUPAC1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
SMILESCNC(CSc1nncs1)c1cc(C)ccc1OC
InChIInChI=1S/C13H17N3OS2/c1-9-4-5-12(17-3)10(6-9)11(14-2)7-18-13-16-15-8-19-13/h4-6,8,11,14H,7H2,1-3H3
InChIKeyQPOCYQZCYHWFSJ-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.91
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine

1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine (PubChem CID 64648413) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
PubChem CID64648413
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
SMILESCNC(CSc1nncs1)c1cc(C)ccc1OC
InChIInChI=1S/C13H17N3OS2/c1-9-4-5-12(17-3)10(6-9)11(14-2)7-18-13-16-15-8-19-13/h4-6,8,11,14H,7H2,1-3H3
InChIKeyQPOCYQZCYHWFSJ-UHFFFAOYSA-N
XLogP2.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 64650748
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylphenyl)sulfanylethanamine
CID 64650228
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
CID 64610705
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64619425
2-butan-2-ylsulfanyl-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 64612602
3-methoxy-1-(2-methoxy-5-methylphenyl)-N-methylpropan-1-amine
CID 62797159
N-[1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
CID 64627916
1-(2-methoxy-5-methylphenyl)-N-methylbutan-1-amine
CID 43626227
1-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(4-methylphenyl)sulfanylethanamine
CID 82771709
1-methoxy-N-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-amine
CID 107511336
methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
CID 64612897
1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
CID 64649606

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine (CID 64648413) is 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine is CNC(CSc1nncs1)c1cc(C)ccc1OC.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The InChIKey is QPOCYQZCYHWFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-9-4-5-12(17-3)10(6-9)11(14-2)7-18-13-16-15-8-19-13/h4-6,8,11,14H,7H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine has a molecular weight of 295.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine is sourced from PubChem (CID 64648413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).