7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C18H26N2S — CID 62526955

IUPAC7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCCCc1ccc(NC2=NC3(CCCC(C)C3)CS2)cc1
InChIInChI=1S/C18H26N2S/c1-3-5-15-7-9-16(10-8-15)19-17-20-18(13-21-17)11-4-6-14(2)12-18/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyBUXSKZLQOJPZPY-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.10
Rot. Bonds3

About 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62526955) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound Name7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62526955
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCCCc1ccc(NC2=NC3(CCCC(C)C3)CS2)cc1
InChIInChI=1S/C18H26N2S/c1-3-5-15-7-9-16(10-8-15)19-17-20-18(13-21-17)11-4-6-14(2)12-18/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyBUXSKZLQOJPZPY-UHFFFAOYSA-N
XLogP5.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62526955) is 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is CCCc1ccc(NC2=NC3(CCCC(C)C3)CS2)cc1.
What is the InChIKey of 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is BUXSKZLQOJPZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-3-5-15-7-9-16(10-8-15)19-17-20-18(13-21-17)11-4-6-14(2)12-18/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,20).
What are the key properties of 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 302.49 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(4-propylphenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62526955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).