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

C16H22N2OS — CID 103967536

IUPACN-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCOc1ccc(NC2=NCC3(CCCCC3)CS2)cc1
InChIInChI=1S/C16H22N2OS/c1-19-14-7-5-13(6-8-14)18-15-17-11-16(12-20-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyLBWPZUNEAIXBSG-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.16
Rot. Bonds2

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

N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967536) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967536
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCOc1ccc(NC2=NCC3(CCCCC3)CS2)cc1
InChIInChI=1S/C16H22N2OS/c1-19-14-7-5-13(6-8-14)18-15-17-11-16(12-20-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyLBWPZUNEAIXBSG-UHFFFAOYSA-N
XLogP4.16
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115360949
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-(2-fluoro-5-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967979
N-(3-bromo-4-methoxyphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361730
N-(4-methylsulfanylphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361044
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-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996
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-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967536) is N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is COc1ccc(NC2=NCC3(CCCCC3)CS2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is LBWPZUNEAIXBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-14-7-5-13(6-8-14)18-15-17-11-16(12-20-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18).
What are the key properties of N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 290.43 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).