N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline

C12H14BrN3S — CID 23462233

IUPACN-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline
SMILESCCc1cccc(C)c1NCc1nnc(Br)s1
InChIInChI=1S/C12H14BrN3S/c1-3-9-6-4-5-8(2)11(9)14-7-10-15-16-12(13)17-10/h4-6,14H,3,7H2,1-2H3
InChIKeyILPVNKASOPLHLE-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.78
Rot. Bonds4

About N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline

N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline (PubChem CID 23462233) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline.

Molecular Properties

Compound NameN-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline
PubChem CID23462233
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC NameN-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline
SMILESCCc1cccc(C)c1NCc1nnc(Br)s1
InChIInChI=1S/C12H14BrN3S/c1-3-9-6-4-5-8(2)11(9)14-7-10-15-16-12(13)17-10/h4-6,14H,3,7H2,1-2H3
InChIKeyILPVNKASOPLHLE-UHFFFAOYSA-N
XLogP3.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
The IUPAC name of N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline (CID 23462233) is N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline.
What is the SMILES notation for N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
The canonical SMILES for N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline is CCc1cccc(C)c1NCc1nnc(Br)s1.
What is the InChIKey of N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
The InChIKey is ILPVNKASOPLHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-3-9-6-4-5-8(2)11(9)14-7-10-15-16-12(13)17-10/h4-6,14H,3,7H2,1-2H3.
What are the key properties of N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline has a molecular weight of 312.24 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-2-ethyl-6-methylaniline is sourced from PubChem (CID 23462233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).