N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C15H18Cl2N2S — CID 103967556

IUPACN-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESClc1ccc(Cl)c(NC2=NCC3(CCCCC3)CS2)c1
InChIInChI=1S/C15H18Cl2N2S/c16-11-4-5-12(17)13(8-11)19-14-18-9-15(10-20-14)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
InChIKeyDPHSUPJCFRBANM-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.46
Rot. Bonds1

About N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967556) has the molecular formula C15H18Cl2N2S and a molecular weight of 329.30 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967556
Molecular FormulaC15H18Cl2N2S
Molecular Weight329.30 g/mol
Exact Mass328.06
IUPAC NameN-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESClc1ccc(Cl)c(NC2=NCC3(CCCCC3)CS2)c1
InChIInChI=1S/C15H18Cl2N2S/c16-11-4-5-12(17)13(8-11)19-14-18-9-15(10-20-14)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
InChIKeyDPHSUPJCFRBANM-UHFFFAOYSA-N
XLogP5.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4,5-trichlorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361043
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967592
N-(2,3,4-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967580
N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967856
N-(2-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967529
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(4-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967525
N-(4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967612
N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107614089
N-[2-(trifluoromethyl)phenyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361025
N-(2,4,6-trifluorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361736
N-[(3-chlorophenyl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361550

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967556) is N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Clc1ccc(Cl)c(NC2=NCC3(CCCCC3)CS2)c1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is DPHSUPJCFRBANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2S/c16-11-4-5-12(17)13(8-11)19-14-18-9-15(10-20-14)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,18,19).
What are the key properties of N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 329.30 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).