N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

C12H13Br2N3OS — CID 107942017

IUPACN-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-c2ccc(Br)cc2Br)s1
InChIInChI=1S/C12H13Br2N3OS/c1-18-5-4-15-7-11-16-17-12(19-11)9-3-2-8(13)6-10(9)14/h2-3,6,15H,4-5,7H2,1H3
InChIKeyIBNFEVGPGNIAKU-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.47
Rot. Bonds6

About N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine

N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 107942017) has the molecular formula C12H13Br2N3OS and a molecular weight of 407.13 g/mol. Its IUPAC name is N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
PubChem CID107942017
Molecular FormulaC12H13Br2N3OS
Molecular Weight407.13 g/mol
Exact Mass404.91
IUPAC NameN-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-c2ccc(Br)cc2Br)s1
InChIInChI=1S/C12H13Br2N3OS/c1-18-5-4-15-7-11-16-17-12(19-11)9-3-2-8(13)6-10(9)14/h2-3,6,15H,4-5,7H2,1H3
InChIKeyIBNFEVGPGNIAKU-UHFFFAOYSA-N
XLogP3.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.47
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

N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79996523
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 107942008
N-[2-[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 107942038
2-methoxy-N-[(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 102922976
N-[[5-(5-ethylfuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79084228
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 115370313
N'-[(2,4-dibromophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107938729
N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 115354613
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-2-methoxyethanamine
CID 17056480
2-[5-(3-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107526419
N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 81117037
2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 114561280

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (CID 107942017) is N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1nnc(-c2ccc(Br)cc2Br)s1.
What is the InChIKey of N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is IBNFEVGPGNIAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3OS/c1-18-5-4-15-7-11-16-17-12(19-11)9-3-2-8(13)6-10(9)14/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 407.13 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107942017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).