3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

C14H18BrN3S — CID 81116623

IUPAC3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(-c2cc(C)ccc2Br)s1
InChIInChI=1S/C14H18BrN3S/c1-3-16-8-4-5-13-17-18-14(19-13)11-9-10(2)6-7-12(11)15/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyYQAPYAKZOLPQNW-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.82
Rot. Bonds6

About 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine

3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 81116623) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID81116623
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1nnc(-c2cc(C)ccc2Br)s1
InChIInChI=1S/C14H18BrN3S/c1-3-16-8-4-5-13-17-18-14(19-13)11-9-10(2)6-7-12(11)15/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyYQAPYAKZOLPQNW-UHFFFAOYSA-N
XLogP3.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine (CID 81116623) is 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is CCNCCCc1nnc(-c2cc(C)ccc2Br)s1.
What is the InChIKey of 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is YQAPYAKZOLPQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-3-16-8-4-5-13-17-18-14(19-13)11-9-10(2)6-7-12(11)15/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine?
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 340.29 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 81116623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).