[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine

C10H10BrN3OS — CID 83134197

IUPAC[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCc1cc(Oc2nnc(CN)s2)ccc1Br
InChIInChI=1S/C10H10BrN3OS/c1-6-4-7(2-3-8(6)11)15-10-14-13-9(5-12)16-10/h2-4H,5,12H2,1H3
InChIKeyTYKVDKGKGWFKPF-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.86
Rot. Bonds3

About [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine

[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 83134197) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID83134197
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCc1cc(Oc2nnc(CN)s2)ccc1Br
InChIInChI=1S/C10H10BrN3OS/c1-6-4-7(2-3-8(6)11)15-10-14-13-9(5-12)16-10/h2-4H,5,12H2,1H3
InChIKeyTYKVDKGKGWFKPF-UHFFFAOYSA-N
XLogP2.86
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624779
N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 83134665
[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methanol
CID 80619196
[5-(3-ethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80620950
N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624313
[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
CID 83134833
1-[5-(4-chloro-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623309
[5-(4-benzylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80619261
[6-(4-bromo-3-methylphenoxy)-2-methyl-3-pyridinyl]methanamine
CID 83135138
2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 83133606
[2-(4-bromo-3-methylphenoxy)-4-pyridinyl]methanamine
CID 83134094
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620198

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine (CID 83134197) is [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine is Cc1cc(Oc2nnc(CN)s2)ccc1Br.
What is the InChIKey of [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is TYKVDKGKGWFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-6-4-7(2-3-8(6)11)15-10-14-13-9(5-12)16-10/h2-4H,5,12H2,1H3.
What are the key properties of [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine?
[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 300.18 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 83134197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).