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

C16H21BrN2S — CID 103967890

IUPACN-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1ccc(NC2=NCC3(CCCCC3)CS2)cc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-5-6-13(9-14(12)17)19-15-18-10-16(11-20-15)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,18,19)
InChIKeyPVXAVQXQDVMOMI-UHFFFAOYSA-N
MW353.33 g/mol
LogP5.22
Rot. Bonds1

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

N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967890) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967890
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1ccc(NC2=NCC3(CCCCC3)CS2)cc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-5-6-13(9-14(12)17)19-15-18-10-16(11-20-15)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,18,19)
InChIKeyPVXAVQXQDVMOMI-UHFFFAOYSA-N
XLogP5.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996
N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361730
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967592
N-(3-bromo-4-methylphenyl)-5,5-diethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 106250889
N-(4-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967525
N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967962
N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967536
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
4-(7-thia-9-azaspiro[4.5]dec-8-en-8-ylamino)benzene-1,2-dicarbonitrile
CID 107791769
3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine
CID 115378759

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967890) is N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Cc1ccc(NC2=NCC3(CCCCC3)CS2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is PVXAVQXQDVMOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12-5-6-13(9-14(12)17)19-15-18-10-16(11-20-15)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,18,19).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 353.33 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).