N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

C16H22N2S — CID 90671464

IUPACN-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCc1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C16H22N2S/c1-13-5-7-14(8-6-13)18-15-17-12-11-16(19-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyHRKHXUPHZVHKJA-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.60
Rot. Bonds1

About N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (PubChem CID 90671464) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
PubChem CID90671464
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCc1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C16H22N2S/c1-13-5-7-14(8-6-13)18-15-17-12-11-16(19-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyHRKHXUPHZVHKJA-UHFFFAOYSA-N
XLogP4.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The IUPAC name of N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (CID 90671464) is N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The canonical SMILES for N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is Cc1ccc(NC2=NCCC3(CCCCC3)S2)cc1.
What is the InChIKey of N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The InChIKey is HRKHXUPHZVHKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-13-5-7-14(8-6-13)18-15-17-12-11-16(19-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3,(H,17,18).
What are the key properties of N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine has a molecular weight of 274.43 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is sourced from PubChem (CID 90671464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).