N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C12H13BrClN3OS — CID 80620748

IUPACN-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H13BrClN3OS/c1-2-5-15-7-11-16-17-12(19-11)18-10-4-3-8(14)6-9(10)13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyRGUCWAYAULOJFR-UHFFFAOYSA-N
MW362.68 g/mol
LogP4.25
Rot. Bonds6

About N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80620748) has the molecular formula C12H13BrClN3OS and a molecular weight of 362.68 g/mol. Its IUPAC name is N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80620748
Molecular FormulaC12H13BrClN3OS
Molecular Weight362.68 g/mol
Exact Mass360.97
IUPAC NameN-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H13BrClN3OS/c1-2-5-15-7-11-16-17-12(19-11)18-10-4-3-8(14)6-9(10)13/h3-4,6,15H,2,5,7H2,1H3
InChIKeyRGUCWAYAULOJFR-UHFFFAOYSA-N
XLogP4.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methanol
CID 80618543
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 107101181
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406866
N-[[6-(2-bromo-4-chlorophenoxy)-3-chloro-2-pyridinyl]methyl]propan-1-amine
CID 63489529
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80620776
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 106533376
N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619929
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620865
N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624780
1-[5-(2-bromophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623405

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80620748) is N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2ccc(Cl)cc2Br)s1.
What is the InChIKey of N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is RGUCWAYAULOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3OS/c1-2-5-15-7-11-16-17-12(19-11)18-10-4-3-8(14)6-9(10)13/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 362.68 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80620748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).