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

C13H15BrClN3S — CID 81307865

IUPACN-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(-c2ccc(Br)c(Cl)c2)s1
InChIInChI=1S/C13H15BrClN3S/c1-13(2,3)16-7-11-17-18-12(19-11)8-4-5-9(14)10(15)6-8/h4-6,16H,7H2,1-3H3
InChIKeyWETRAGDAXGXFGI-UHFFFAOYSA-N
MW360.71 g/mol
LogP4.51
Rot. Bonds3

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

N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 81307865) has the molecular formula C13H15BrClN3S and a molecular weight of 360.71 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID81307865
Molecular FormulaC13H15BrClN3S
Molecular Weight360.71 g/mol
Exact Mass358.99
IUPAC NameN-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(-c2ccc(Br)c(Cl)c2)s1
InChIInChI=1S/C13H15BrClN3S/c1-13(2,3)16-7-11-17-18-12(19-11)8-4-5-9(14)10(15)6-8/h4-6,16H,7H2,1-3H3
InChIKeyWETRAGDAXGXFGI-UHFFFAOYSA-N
XLogP4.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81306922
5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732958
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 81307864
2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114025394
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 115370313
N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 82878882
N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 83134665
2-[5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 103213370
2-methyl-N-[[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 79818648
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885725

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 81307865) is N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nnc(-c2ccc(Br)c(Cl)c2)s1.
What is the InChIKey of N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is WETRAGDAXGXFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3S/c1-13(2,3)16-7-11-17-18-12(19-11)8-4-5-9(14)10(15)6-8/h4-6,16H,7H2,1-3H3.
What are the key properties of N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 360.71 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81307865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).