N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine

C12H13BrClN3OS — CID 133387521

IUPACN-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NCCc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C12H13BrClN3OS/c1-18-7-11-16-12(19-17-11)15-5-4-8-6-9(14)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16,17)
InChIKeyLWMCXJCCYMJQLB-UHFFFAOYSA-N
MW362.68 g/mol
LogP3.76
Rot. Bonds6

About N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine

N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 133387521) has the molecular formula C12H13BrClN3OS and a molecular weight of 362.68 g/mol. Its IUPAC name is N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID133387521
Molecular FormulaC12H13BrClN3OS
Molecular Weight362.68 g/mol
Exact Mass360.97
IUPAC NameN-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NCCc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C12H13BrClN3OS/c1-18-7-11-16-12(19-17-11)15-5-4-8-6-9(14)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16,17)
InChIKeyLWMCXJCCYMJQLB-UHFFFAOYSA-N
XLogP3.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.68
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-bromo-5-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methylpyrimidin-4-amine
CID 133387523
N-[(2,4-dichlorophenyl)methyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
CID 133352147
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277041
N-[2-(3-chlorophenyl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133358278
N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65277040
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
CID 133416906
N-[2-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304676
N-[2-(2-bromo-5-chlorophenyl)ethyl]methanesulfonamide
CID 122140732
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64625293
N-[2-(2-bromo-5-chlorophenyl)ethyl]-4-methylsulfonylaniline
CID 133451375
3-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)-1,2,4-thiadiazol-5-amine
CID 133358188

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine (CID 133387521) is N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine is COCc1nsc(NCCc2cc(Cl)ccc2Br)n1.
What is the InChIKey of N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LWMCXJCCYMJQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3OS/c1-18-7-11-16-12(19-17-11)15-5-4-8-6-9(14)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3,(H,15,16,17).
What are the key properties of N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine?
N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 362.68 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-5-chlorophenyl)ethyl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133387521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).