N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C15H19BrN2S — CID 103967610

IUPACN-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESBrc1ccc(NC2=NCC3(CCCCC3)CS2)cc1
InChIInChI=1S/C15H19BrN2S/c16-12-4-6-13(7-5-12)18-14-17-10-15(11-19-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18)
InChIKeyQNHFWXPJNMGDJR-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.91
Rot. Bonds1

About N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967610) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967610
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC NameN-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESBrc1ccc(NC2=NCC3(CCCCC3)CS2)cc1
InChIInChI=1S/C15H19BrN2S/c16-12-4-6-13(7-5-12)18-14-17-10-15(11-19-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18)
InChIKeyQNHFWXPJNMGDJR-UHFFFAOYSA-N
XLogP4.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967536
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967592
N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967890
4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzonitrile
CID 115361152
N-(4-methylsulfanylphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361044
N-(4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115360949
N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996
N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967962
N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361730
4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile
CID 107791769

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967610) is N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Brc1ccc(NC2=NCC3(CCCCC3)CS2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is QNHFWXPJNMGDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c16-12-4-6-13(7-5-12)18-14-17-10-15(11-19-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18).
What are the key properties of N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 339.30 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).