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

C12H14BrN3S — CID 81117037

IUPACN-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2cc(C)ccc2Br)s1
InChIInChI=1S/C12H14BrN3S/c1-3-14-7-11-15-16-12(17-11)9-6-8(2)4-5-10(9)13/h4-6,14H,3,7H2,1-2H3
InChIKeyMGUCUQZMOACHQD-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.39
Rot. Bonds4

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

N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 81117037) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID81117037
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC NameN-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2cc(C)ccc2Br)s1
InChIInChI=1S/C12H14BrN3S/c1-3-14-7-11-15-16-12(17-11)9-6-8(2)4-5-10(9)13/h4-6,14H,3,7H2,1-2H3
InChIKeyMGUCUQZMOACHQD-UHFFFAOYSA-N
XLogP3.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 81117037) is N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-c2cc(C)ccc2Br)s1.
What is the InChIKey of N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is MGUCUQZMOACHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-3-14-7-11-15-16-12(17-11)9-6-8(2)4-5-10(9)13/h4-6,14H,3,7H2,1-2H3.
What are the key properties of N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 312.24 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 81117037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).