5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine

C12H14BrN3O2S — CID 64624289

IUPAC5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(Nc2nnc(Br)s2)cc1OCC
InChIInChI=1S/C12H14BrN3O2S/c1-3-17-9-6-5-8(7-10(9)18-4-2)14-12-16-15-11(13)19-12/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyYPUILRSJQDXRFC-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.84
Rot. Bonds6

About 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine

5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 64624289) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID64624289
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(Nc2nnc(Br)s2)cc1OCC
InChIInChI=1S/C12H14BrN3O2S/c1-3-17-9-6-5-8(7-10(9)18-4-2)14-12-16-15-11(13)19-12/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyYPUILRSJQDXRFC-UHFFFAOYSA-N
XLogP3.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-2-N-(3,4-diethoxyphenyl)pyridine-2,5-diamine
CID 79530694
N-(3,4-diethoxyphenyl)-6-fluoropyrimidin-4-amine
CID 115416312
5-bromo-N-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-amine
CID 107615031
5-N-(3,4-diethoxyphenyl)pyridine-3,5-diamine
CID 104532247
N-(3,4-diethoxyphenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 83186568
5-bromo-N-(4-ethoxy-3-methylphenyl)-3-methylpyridin-2-amine
CID 115148422
2,5-dichloro-N-(3,4-diethoxyphenyl)pyrimidin-4-amine
CID 79639325
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
2-bromo-5-(2-ethoxyphenoxy)-1,3,4-thiadiazole
CID 64623652
4-N-(3,4-diethoxyphenyl)-5-methylpyrimidine-2,4-diamine
CID 80769404
5-bromo-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 64622828
N-but-3-en-2-yl-3,4-diethoxyaniline
CID 114014515

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 64624289) is 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine is CCOc1ccc(Nc2nnc(Br)s2)cc1OCC.
What is the InChIKey of 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YPUILRSJQDXRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-3-17-9-6-5-8(7-10(9)18-4-2)14-12-16-15-11(13)19-12/h5-7H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 344.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64624289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).