N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C17H23BrN2S — CID 107575996

IUPACN-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1cc(NC2=NCC3(CCCCC3)CS2)cc(C)c1Br
InChIInChI=1S/C17H23BrN2S/c1-12-8-14(9-13(2)15(12)18)20-16-19-10-17(11-21-16)6-4-3-5-7-17/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeyDCDPYWHIGZETEW-UHFFFAOYSA-N
MW367.36 g/mol
LogP5.53
Rot. Bonds1

About N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 107575996) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID107575996
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1cc(NC2=NCC3(CCCCC3)CS2)cc(C)c1Br
InChIInChI=1S/C17H23BrN2S/c1-12-8-14(9-13(2)15(12)18)20-16-19-10-17(11-21-16)6-4-3-5-7-17/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
InChIKeyDCDPYWHIGZETEW-UHFFFAOYSA-N
XLogP5.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 107575996) is N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Cc1cc(NC2=NCC3(CCCCC3)CS2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is DCDPYWHIGZETEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-12-8-14(9-13(2)15(12)18)20-16-19-10-17(11-21-16)6-4-3-5-7-17/h8-9H,3-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 367.36 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 107575996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).