1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine

C13H16BrN3S — CID 79514337

IUPAC1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESNC1=NCC2(CCSCC2)N1c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3S/c14-10-2-1-3-11(8-10)17-12(15)16-9-13(17)4-6-18-7-5-13/h1-3,8H,4-7,9H2,(H2,15,16)
InChIKeyJSAQLOIRRWEQPM-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.85
Rot. Bonds1

About 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine

1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine (PubChem CID 79514337) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
PubChem CID79514337
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESNC1=NCC2(CCSCC2)N1c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3S/c14-10-2-1-3-11(8-10)17-12(15)16-9-13(17)4-6-18-7-5-13/h1-3,8H,4-7,9H2,(H2,15,16)
InChIKeyJSAQLOIRRWEQPM-UHFFFAOYSA-N
XLogP2.85
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 79514184
1-(3-bromophenyl)-8,8-dimethyl-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79514411
1-(3-fluorophenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 79515023
1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 79505067
1-(3-methylphenyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79505673
1-(2-chlorophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79504898
1-(3-fluorophenyl)-1,3-diazaspiro[4.7]dodec-2-en-2-amine
CID 79514881
1-(3-bromophenyl)-7,7,9-trimethyl-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 106664522
1-(3-methoxyphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79514492
5-(2-bromophenyl)-1-(3-bromophenyl)-5-methyl-4H-imidazol-2-amine
CID 79501098
1-(3-bromophenyl)-5-methyl-5-(2-methylpropyl)-4H-imidazol-2-amine
CID 79514187
1-(3-bromophenyl)-5-ethyl-5-(2-methylbutyl)-4H-imidazol-2-amine
CID 79514410

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The IUPAC name of 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine (CID 79514337) is 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine is NC1=NCC2(CCSCC2)N1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The InChIKey is JSAQLOIRRWEQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c14-10-2-1-3-11(8-10)17-12(15)16-9-13(17)4-6-18-7-5-13/h1-3,8H,4-7,9H2,(H2,15,16).
What are the key properties of 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine has a molecular weight of 326.26 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine is sourced from PubChem (CID 79514337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).