8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine

C18H21Cl2N5O2S2 — CID 118247738

IUPAC8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)C(N)CCS3(=O)=O)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N5O2S2/c19-11-2-1-3-12(15(11)20)28-17-16(22)24-14(10-23-17)25-7-5-18(6-8-25)13(21)4-9-29(18,26)27/h1-3,10,13H,4-9,21H2,(H2,22,24)
InChIKeyVLDFOSOBDFRQJM-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.00
Rot. Bonds3

About 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine

8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247738) has the molecular formula C18H21Cl2N5O2S2 and a molecular weight of 474.44 g/mol. Its IUPAC name is 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine
PubChem CID118247738
Molecular FormulaC18H21Cl2N5O2S2
Molecular Weight474.44 g/mol
Exact Mass473.05
IUPAC Name8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)C(N)CCS3(=O)=O)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N5O2S2/c19-11-2-1-3-12(15(11)20)28-17-16(22)24-14(10-23-17)25-7-5-18(6-8-25)13(21)4-9-29(18,26)27/h1-3,10,13H,4-9,21H2,(H2,22,24)
InChIKeyVLDFOSOBDFRQJM-UHFFFAOYSA-N
XLogP3.00
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine (CID 118247738) is 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)C(N)CCS3(=O)=O)cnc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine?
The InChIKey is VLDFOSOBDFRQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O2S2/c19-11-2-1-3-12(15(11)20)28-17-16(22)24-14(10-23-17)25-7-5-18(6-8-25)13(21)4-9-29(18,26)27/h1-3,10,13H,4-9,21H2,(H2,22,24).
What are the key properties of 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine?
8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine has a molecular weight of 474.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).