2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine

C13H17N3OS2 — CID 63806169

IUPAC2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2nncs2)cc1C
InChIInChI=1S/C13H17N3OS2/c1-10-7-12(19-13-16-15-9-18-13)4-3-11(10)8-14-5-6-17-2/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyNTTAHBQYLKCKKN-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.73
Rot. Bonds7

About 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine

2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63806169) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63806169
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(Sc2nncs2)cc1C
InChIInChI=1S/C13H17N3OS2/c1-10-7-12(19-13-16-15-9-18-13)4-3-11(10)8-14-5-6-17-2/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyNTTAHBQYLKCKKN-UHFFFAOYSA-N
XLogP2.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63804492
2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine
CID 63812718
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63806928
2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 63806393
2-methoxy-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813776
N-(2-methoxyethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-amine
CID 62576429
N-[[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 63806351
N-[(2,3-difluoro-4-methylphenyl)methyl]-2-methoxyethanamine
CID 107513371
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
CID 63814936
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114864151

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine (CID 63806169) is 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine is COCCNCc1ccc(Sc2nncs2)cc1C.
What is the InChIKey of 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is NTTAHBQYLKCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-10-7-12(19-13-16-15-9-18-13)4-3-11(10)8-14-5-6-17-2/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 295.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63806169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).