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

C14H18BrN3OS — CID 83134665

IUPACN-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Oc2nnc(CNC(C)(C)C)s2)ccc1Br
InChIInChI=1S/C14H18BrN3OS/c1-9-7-10(5-6-11(9)15)19-13-18-17-12(20-13)8-16-14(2,3)4/h5-7,16H,8H2,1-4H3
InChIKeyKAQIVUTUNYHOSK-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.29
Rot. Bonds4

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

N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 83134665) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID83134665
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC NameN-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Oc2nnc(CNC(C)(C)C)s2)ccc1Br
InChIInChI=1S/C14H18BrN3OS/c1-9-7-10(5-6-11(9)15)19-13-18-17-12(20-13)8-16-14(2,3)4/h5-7,16H,8H2,1-4H3
InChIKeyKAQIVUTUNYHOSK-UHFFFAOYSA-N
XLogP4.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 83134665) is N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is Cc1cc(Oc2nnc(CNC(C)(C)C)s2)ccc1Br.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is KAQIVUTUNYHOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-9-7-10(5-6-11(9)15)19-13-18-17-12(20-13)8-16-14(2,3)4/h5-7,16H,8H2,1-4H3.
What are the key properties of N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 356.29 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 83134665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).