N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C13H14BrClN2OS — CID 106298479

IUPACN-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESClc1ccc(Br)cc1NC1=NC2(CCOCC2)CS1
InChIInChI=1S/C13H14BrClN2OS/c14-9-1-2-10(15)11(7-9)16-12-17-13(8-19-12)3-5-18-6-4-13/h1-2,7H,3-6,8H2,(H,16,17)
InChIKeyZXUYQMGZGZZRJM-UHFFFAOYSA-N
MW361.69 g/mol
LogP4.17
Rot. Bonds1

About N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 106298479) has the molecular formula C13H14BrClN2OS and a molecular weight of 361.69 g/mol. Its IUPAC name is N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID106298479
Molecular FormulaC13H14BrClN2OS
Molecular Weight361.69 g/mol
Exact Mass359.97
IUPAC NameN-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESClc1ccc(Br)cc1NC1=NC2(CCOCC2)CS1
InChIInChI=1S/C13H14BrClN2OS/c14-9-1-2-10(15)11(7-9)16-12-17-13(8-19-12)3-5-18-6-4-13/h1-2,7H,3-6,8H2,(H,16,17)
InChIKeyZXUYQMGZGZZRJM-UHFFFAOYSA-N
XLogP4.17
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.69
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106297662
N-(2,6-dichlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106298642
N-(5-bromo-2-chlorophenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
CID 64550701
N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 55081376
N-(2-chloro-5-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62517518
N-(2,6-dibromo-4-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106297519
N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106299194
N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62525170
N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 107791726
N-(2,6-dichlorophenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 65499433
N-(2,3-dichlorophenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62527102
N-[2-(2-methoxyethyl)phenyl]-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106299128

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 106298479) is N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Clc1ccc(Br)cc1NC1=NC2(CCOCC2)CS1.
What is the InChIKey of N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is ZXUYQMGZGZZRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2OS/c14-9-1-2-10(15)11(7-9)16-12-17-13(8-19-12)3-5-18-6-4-13/h1-2,7H,3-6,8H2,(H,16,17).
What are the key properties of N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 361.69 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 106298479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).