N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C16H22N2OS — CID 62525721

IUPACN-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCOCc1cccc(NC2=NC3(CCCCC3)CS2)c1
InChIInChI=1S/C16H22N2OS/c1-19-11-13-6-5-7-14(10-13)17-15-18-16(12-20-15)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,17,18)
InChIKeyBZPDKWFULIGOJT-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.05
Rot. Bonds3

About N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62525721) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62525721
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCOCc1cccc(NC2=NC3(CCCCC3)CS2)c1
InChIInChI=1S/C16H22N2OS/c1-19-11-13-6-5-7-14(10-13)17-15-18-16(12-20-15)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,17,18)
InChIKeyBZPDKWFULIGOJT-UHFFFAOYSA-N
XLogP4.05
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62525721) is N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is COCc1cccc(NC2=NC3(CCCCC3)CS2)c1.
What is the InChIKey of N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is BZPDKWFULIGOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-11-13-6-5-7-14(10-13)17-15-18-16(12-20-15)8-3-2-4-9-16/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,17,18).
What are the key properties of N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 290.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)phenyl]-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62525721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).