N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine

C18H18ClN3S — CID 175473514

IUPACN-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine
SMILESClc1cccc(NC2=Nc3ccccc3NC23CCSCC3)c1
InChIInChI=1S/C18H18ClN3S/c19-13-4-3-5-14(12-13)20-17-18(8-10-23-11-9-18)22-16-7-2-1-6-15(16)21-17/h1-7,12,22H,8-11H2,(H,20,21)
InChIKeyHIBYXWOQSSVCIG-UHFFFAOYSA-N
MW343.88 g/mol
LogP5.17
Rot. Bonds1

About N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine

N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine (PubChem CID 175473514) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine
PubChem CID175473514
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC NameN-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine
SMILESClc1cccc(NC2=Nc3ccccc3NC23CCSCC3)c1
InChIInChI=1S/C18H18ClN3S/c19-13-4-3-5-14(12-13)20-17-18(8-10-23-11-9-18)22-16-7-2-1-6-15(16)21-17/h1-7,12,22H,8-11H2,(H,20,21)
InChIKeyHIBYXWOQSSVCIG-UHFFFAOYSA-N
XLogP5.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.88
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine?
The IUPAC name of N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine (CID 175473514) is N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine?
The canonical SMILES for N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine is Clc1cccc(NC2=Nc3ccccc3NC23CCSCC3)c1.
What is the InChIKey of N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine?
The InChIKey is HIBYXWOQSSVCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c19-13-4-3-5-14(12-13)20-17-18(8-10-23-11-9-18)22-16-7-2-1-6-15(16)21-17/h1-7,12,22H,8-11H2,(H,20,21).
What are the key properties of N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine?
N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine has a molecular weight of 343.88 g/mol, XLogP of 5.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine is sourced from PubChem (CID 175473514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).