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

C18H26N2S — CID 90671470

IUPACN-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCC(C)c1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C18H26N2S/c1-14(2)15-6-8-16(9-7-15)20-17-19-13-12-18(21-17)10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyLRRXOVXPAWTMNJ-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.42
Rot. Bonds2

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

N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (PubChem CID 90671470) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
PubChem CID90671470
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCC(C)c1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C18H26N2S/c1-14(2)15-6-8-16(9-7-15)20-17-19-13-12-18(21-17)10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyLRRXOVXPAWTMNJ-UHFFFAOYSA-N
XLogP5.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The IUPAC name of N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (CID 90671470) is N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The canonical SMILES for N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is CC(C)c1ccc(NC2=NCCC3(CCCCC3)S2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The InChIKey is LRRXOVXPAWTMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-14(2)15-6-8-16(9-7-15)20-17-19-13-12-18(21-17)10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3,(H,19,20).
What are the key properties of N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine has a molecular weight of 302.49 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is sourced from PubChem (CID 90671470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).