1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine

C13H17N3O2S2 — CID 64650748

IUPAC1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
SMILESCNC(CSc1nncs1)c1ccc(OC)cc1OC
InChIInChI=1S/C13H17N3O2S2/c1-14-11(7-19-13-16-15-8-20-13)10-5-4-9(17-2)6-12(10)18-3/h4-6,8,11,14H,7H2,1-3H3
InChIKeyJFWPXANUSNOCEC-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.61
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine

1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine (PubChem CID 64650748) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
PubChem CID64650748
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
SMILESCNC(CSc1nncs1)c1ccc(OC)cc1OC
InChIInChI=1S/C13H17N3O2S2/c1-14-11(7-19-13-16-15-8-20-13)10-5-4-9(17-2)6-12(10)18-3/h4-6,8,11,14H,7H2,1-3H3
InChIKeyJFWPXANUSNOCEC-UHFFFAOYSA-N
XLogP2.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine (CID 64650748) is 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine is CNC(CSc1nncs1)c1ccc(OC)cc1OC.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
The InChIKey is JFWPXANUSNOCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-14-11(7-19-13-16-15-8-20-13)10-5-4-9(17-2)6-12(10)18-3/h4-6,8,11,14H,7H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine?
1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine has a molecular weight of 311.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine is sourced from PubChem (CID 64650748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).