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

C13H16BrN3S — CID 114024103

IUPACN-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cccc(C)c2Br)s1
InChIInChI=1S/C13H16BrN3S/c1-3-7-15-8-11-16-17-13(18-11)10-6-4-5-9(2)12(10)14/h4-6,15H,3,7-8H2,1-2H3
InChIKeyWHSYBLSXXXWAJP-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.78
Rot. Bonds5

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

N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 114024103) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID114024103
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cccc(C)c2Br)s1
InChIInChI=1S/C13H16BrN3S/c1-3-7-15-8-11-16-17-13(18-11)10-6-4-5-9(2)12(10)14/h4-6,15H,3,7-8H2,1-2H3
InChIKeyWHSYBLSXXXWAJP-UHFFFAOYSA-N
XLogP3.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.78
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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Related Compounds

N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
N-[[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 106856384
2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 107984191
N-[[5-(6-bromonaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 115354613
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
2-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114020288
N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 81117037
N-[[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 81479222
2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 81478873
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 107942017

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 114024103) is N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2cccc(C)c2Br)s1.
What is the InChIKey of N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is WHSYBLSXXXWAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-7-15-8-11-16-17-13(18-11)10-6-4-5-9(2)12(10)14/h4-6,15H,3,7-8H2,1-2H3.
What are the key properties of N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 326.26 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114024103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).