1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine

C16H23N3OS — CID 79952942

IUPAC1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESCOc1ccc(N2C(N)=NCC23CSCCC3(C)C)cc1
InChIInChI=1S/C16H23N3OS/c1-15(2)8-9-21-11-16(15)10-18-14(17)19(16)12-4-6-13(20-3)7-5-12/h4-7H,8-11H2,1-3H3,(H2,17,18)
InChIKeyAJWSJMNPPDLBRP-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.73
Rot. Bonds2

About 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine

1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine (PubChem CID 79952942) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
PubChem CID79952942
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESCOc1ccc(N2C(N)=NCC23CSCCC3(C)C)cc1
InChIInChI=1S/C16H23N3OS/c1-15(2)8-9-21-11-16(15)10-18-14(17)19(16)12-4-6-13(20-3)7-5-12/h4-7H,8-11H2,1-3H3,(H2,17,18)
InChIKeyAJWSJMNPPDLBRP-UHFFFAOYSA-N
XLogP2.73
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The IUPAC name of 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine (CID 79952942) is 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine is COc1ccc(N2C(N)=NCC23CSCCC3(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The InChIKey is AJWSJMNPPDLBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-15(2)8-9-21-11-16(15)10-18-14(17)19(16)12-4-6-13(20-3)7-5-12/h4-7H,8-11H2,1-3H3,(H2,17,18).
What are the key properties of 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine has a molecular weight of 305.45 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6,6-dimethyl-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine is sourced from PubChem (CID 79952942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).