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

C15H19ClN2S — CID 90671465

IUPACN-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESClc1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C15H19ClN2S/c16-12-4-6-13(7-5-12)18-14-17-11-10-15(19-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18)
InChIKeyDLEJAHXLMNCPMF-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.95
Rot. Bonds1

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

N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (PubChem CID 90671465) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
PubChem CID90671465
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC NameN-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESClc1ccc(NC2=NCCC3(CCCCC3)S2)cc1
InChIInChI=1S/C15H19ClN2S/c16-12-4-6-13(7-5-12)18-14-17-11-10-15(19-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18)
InChIKeyDLEJAHXLMNCPMF-UHFFFAOYSA-N
XLogP4.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The IUPAC name of N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (CID 90671465) is N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is Clc1ccc(NC2=NCCC3(CCCCC3)S2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The InChIKey is DLEJAHXLMNCPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c16-12-4-6-13(7-5-12)18-14-17-11-10-15(19-14)8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,17,18).
What are the key properties of N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine has a molecular weight of 294.85 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is sourced from PubChem (CID 90671465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).