5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine

C18H18BrN3O2S2 — CID 3985934

IUPAC5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccccc1Nc1nnc(SCCOc2ccc(Br)cc2)s1
InChIInChI=1S/C18H18BrN3O2S2/c1-2-23-16-6-4-3-5-15(16)20-17-21-22-18(26-17)25-12-11-24-14-9-7-13(19)8-10-14/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyFNYPXNBVUDBTGW-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.61
Rot. Bonds9

About 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 3985934) has the molecular formula C18H18BrN3O2S2 and a molecular weight of 452.40 g/mol. Its IUPAC name is 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID3985934
Molecular FormulaC18H18BrN3O2S2
Molecular Weight452.40 g/mol
Exact Mass451.00
IUPAC Name5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccccc1Nc1nnc(SCCOc2ccc(Br)cc2)s1
InChIInChI=1S/C18H18BrN3O2S2/c1-2-23-16-6-4-3-5-15(16)20-17-21-22-18(26-17)25-12-11-24-14-9-7-13(19)8-10-14/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyFNYPXNBVUDBTGW-UHFFFAOYSA-N
XLogP5.61
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 4270226
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 42976270
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797450
N-[2-(4-bromophenoxy)ethyl]-2-ethoxyaniline
CID 63488256
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 3985934) is 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine is CCOc1ccccc1Nc1nnc(SCCOc2ccc(Br)cc2)s1.
What is the InChIKey of 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FNYPXNBVUDBTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S2/c1-2-23-16-6-4-3-5-15(16)20-17-21-22-18(26-17)25-12-11-24-14-9-7-13(19)8-10-14/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 452.40 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 3985934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).