5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C11H11BrN4O3S — CID 80614138

IUPAC5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11BrN4O3S/c1-2-13-11-15-14-10(20-11)6-19-9-4-3-7(12)5-8(9)16(17)18/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyKLGLCYFGJHSATH-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.22
Rot. Bonds6

About 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80614138) has the molecular formula C11H11BrN4O3S and a molecular weight of 359.21 g/mol. Its IUPAC name is 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID80614138
Molecular FormulaC11H11BrN4O3S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Name5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11BrN4O3S/c1-2-13-11-15-14-10(20-11)6-19-9-4-3-7(12)5-8(9)16(17)18/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyKLGLCYFGJHSATH-UHFFFAOYSA-N
XLogP3.22
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 107501543
[5-[(4-methoxy-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613395
5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80608490
N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80608036
[5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614218
N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933995
5-[(2,6-dichloro-4-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80602257
5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 103484074
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 80614138) is 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2ccc(Br)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is KLGLCYFGJHSATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3S/c1-2-13-11-15-14-10(20-11)6-19-9-4-3-7(12)5-8(9)16(17)18/h3-5H,2,6H2,1H3,(H,13,15).
What are the key properties of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 359.21 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).