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

C12H14BrN3OS — CID 80620198

IUPACN-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2cccc(Br)c2)s1
InChIInChI=1S/C12H14BrN3OS/c1-8(2)14-7-11-15-16-12(18-11)17-10-5-3-4-9(13)6-10/h3-6,8,14H,7H2,1-2H3
InChIKeyYTKMWJKWNQWFDJ-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.59
Rot. Bonds5

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

N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80620198) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80620198
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC NameN-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2cccc(Br)c2)s1
InChIInChI=1S/C12H14BrN3OS/c1-8(2)14-7-11-15-16-12(18-11)17-10-5-3-4-9(13)6-10/h3-6,8,14H,7H2,1-2H3
InChIKeyYTKMWJKWNQWFDJ-UHFFFAOYSA-N
XLogP3.59
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623316
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80620023
N-[[5-(4-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623753
N-[[5-(2,3-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624122
N-[[5-[(6-methyl-3-pyridinyl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624545
N-[[6-(3-bromophenoxy)-3-chloro-2-pyridinyl]methyl]propan-2-amine
CID 62321632
1-[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620026
N-[[5-(3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623632
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624786
N-[[5-[(3-bromophenoxy)methyl]thiophen-2-yl]methyl]propan-2-amine
CID 107558607
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620865
N-[[6-(3-bromophenoxy)pyrazin-2-yl]methyl]propan-2-amine
CID 66450240

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80620198) is N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(Oc2cccc(Br)c2)s1.
What is the InChIKey of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is YTKMWJKWNQWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-8(2)14-7-11-15-16-12(18-11)17-10-5-3-4-9(13)6-10/h3-6,8,14H,7H2,1-2H3.
What are the key properties of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 328.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80620198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).