N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C16H21ClN2S — CID 62526952

IUPACN-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(Cl)cc1NC1=NC2(CCCC(C)C2)CS1
InChIInChI=1S/C16H21ClN2S/c1-11-4-3-7-16(9-11)10-20-15(19-16)18-14-8-13(17)6-5-12(14)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19)
InChIKeySPXLKGIWFTUMOW-UHFFFAOYSA-N
MW308.88 g/mol
LogP5.11
Rot. Bonds1

About N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 62526952) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID62526952
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1ccc(Cl)cc1NC1=NC2(CCCC(C)C2)CS1
InChIInChI=1S/C16H21ClN2S/c1-11-4-3-7-16(9-11)10-20-15(19-16)18-14-8-13(17)6-5-12(14)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19)
InChIKeySPXLKGIWFTUMOW-UHFFFAOYSA-N
XLogP5.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 62526952) is N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Cc1ccc(Cl)cc1NC1=NC2(CCCC(C)C2)CS1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is SPXLKGIWFTUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-11-4-3-7-16(9-11)10-20-15(19-16)18-14-8-13(17)6-5-12(14)2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19).
What are the key properties of N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 308.88 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 62526952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).