N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine

C11H12BrN3OS — CID 107648855

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(C)Nc2nncs2)cc1Br
InChIInChI=1S/C11H12BrN3OS/c1-7(14-11-15-13-6-17-11)8-3-4-10(16-2)9(12)5-8/h3-7H,1-2H3,(H,14,15)
InChIKeyNUFCQOYVXQWSHG-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.48
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 107648855) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID107648855
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(C)Nc2nncs2)cc1Br
InChIInChI=1S/C11H12BrN3OS/c1-7(14-11-15-13-6-17-11)8-3-4-10(16-2)9(12)5-8/h3-7H,1-2H3,(H,14,15)
InChIKeyNUFCQOYVXQWSHG-UHFFFAOYSA-N
XLogP3.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 94187798
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 43788874
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
1-(3-bromo-4-methoxyphenyl)-N-[1-(4-bromothiophen-2-yl)ethyl]ethanamine
CID 107354175
1-(3-bromo-4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63280036
N-[1-(4-propan-2-yloxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648558
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982753

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine (CID 107648855) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine is COc1ccc(C(C)Nc2nncs2)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NUFCQOYVXQWSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7(14-11-15-13-6-17-11)8-3-4-10(16-2)9(12)5-8/h3-7H,1-2H3,(H,14,15).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 314.21 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).