N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

C15H19BrN2OS — CID 115361730

IUPACN-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESCOc1ccc(NC2=NCC3(CCCC3)CS2)cc1Br
InChIInChI=1S/C15H19BrN2OS/c1-19-13-5-4-11(8-12(13)16)18-14-17-9-15(10-20-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyWVRXCKBBPDECQD-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.53
Rot. Bonds2

About N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (PubChem CID 115361730) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
PubChem CID115361730
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC NameN-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESCOc1ccc(NC2=NCC3(CCCC3)CS2)cc1Br
InChIInChI=1S/C15H19BrN2OS/c1-19-13-5-4-11(8-12(13)16)18-14-17-9-15(10-20-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyWVRXCKBBPDECQD-UHFFFAOYSA-N
XLogP4.53
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967890
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(4-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967525
N-(4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967612
N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967962
N-(3-bromo-4-methoxyphenyl)-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106285384
N-(3-bromo-4-methylphenyl)-5,5-diethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 106250889
N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361043
N-(2,4,6-trifluorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361736
N-(2,3,4-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967580
N-(3-bromo-4-methoxyphenyl)-1H-imidazol-2-amine
CID 106573908
N-(3-bromo-4-methoxyphenyl)-1-methylimidazol-2-amine
CID 106573944

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (CID 115361730) is N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is COc1ccc(NC2=NCC3(CCCC3)CS2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The InChIKey is WVRXCKBBPDECQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-19-13-5-4-11(8-12(13)16)18-14-17-9-15(10-20-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine has a molecular weight of 355.30 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is sourced from PubChem (CID 115361730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).