N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline

C12H15N3OS — CID 65274873

IUPACN-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline
SMILESCNc1ccc(Oc2nc(C(C)C)ns2)cc1
InChIInChI=1S/C12H15N3OS/c1-8(2)11-14-12(17-15-11)16-10-6-4-9(13-3)5-7-10/h4-8,13H,1-3H3
InChIKeyGGIMIJJCMNHHBS-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.50
Rot. Bonds4

About N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline

N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline (PubChem CID 65274873) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline.

Molecular Properties

Compound NameN-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline
PubChem CID65274873
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline
SMILESCNc1ccc(Oc2nc(C(C)C)ns2)cc1
InChIInChI=1S/C12H15N3OS/c1-8(2)11-14-12(17-15-11)16-10-6-4-9(13-3)5-7-10/h4-8,13H,1-3H3
InChIKeyGGIMIJJCMNHHBS-UHFFFAOYSA-N
XLogP3.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline?
The IUPAC name of N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline (CID 65274873) is N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline.
What is the SMILES notation for N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline?
The canonical SMILES for N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline is CNc1ccc(Oc2nc(C(C)C)ns2)cc1.
What is the InChIKey of N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline?
The InChIKey is GGIMIJJCMNHHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(2)11-14-12(17-15-11)16-10-6-4-9(13-3)5-7-10/h4-8,13H,1-3H3.
What are the key properties of N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline?
N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline has a molecular weight of 249.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]aniline is sourced from PubChem (CID 65274873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).