N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine

C21H24ClN3S — CID 123472103

IUPACN-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine
SMILESClc1ccccc1C1(NC2=NC3C=CC=CC3NC23CCSCC3)CC1
InChIInChI=1S/C21H24ClN3S/c22-16-6-2-1-5-15(16)20(9-10-20)25-19-21(11-13-26-14-12-21)24-18-8-4-3-7-17(18)23-19/h1-8,17-18,24H,9-14H2,(H,23,25)
InChIKeyWRAPADZLRPETCC-UHFFFAOYSA-N
MW385.96 g/mol
LogP4.05
Rot. Bonds2

About N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine

N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine (PubChem CID 123472103) has the molecular formula C21H24ClN3S and a molecular weight of 385.96 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine
PubChem CID123472103
Molecular FormulaC21H24ClN3S
Molecular Weight385.96 g/mol
Exact Mass385.14
IUPAC NameN-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine
SMILESClc1ccccc1C1(NC2=NC3C=CC=CC3NC23CCSCC3)CC1
InChIInChI=1S/C21H24ClN3S/c22-16-6-2-1-5-15(16)20(9-10-20)25-19-21(11-13-26-14-12-21)24-18-8-4-3-7-17(18)23-19/h1-8,17-18,24H,9-14H2,(H,23,25)
InChIKeyWRAPADZLRPETCC-UHFFFAOYSA-N
XLogP4.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-chlorophenyl)cyclopropyl]-1,4-dithiepan-6-amine
CID 122563455
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]thian-4-amine
CID 119124486
4-(2-chloroanilino)thiane-4-carbonitrile
CID 61317584
4-(2-chloroanilino)thiane-4-carboxylic acid
CID 61319012
N-[1-(2-chlorophenyl)cyclopropyl]pyrrolidine-1-sulfonamide
CID 122566643
1-chloro-2-[1-(2-chlorophenyl)cyclopentyl]benzene
CID 142095779
1-[1-(2-chlorophenyl)cyclopropyl]cyclopropan-1-amine
CID 83673850
(5S)-3-[(2-chlorophenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30479318
N-[1-(2-chlorophenyl)cyclopropyl]-2-(oxolan-3-yl)acetamide
CID 122561612
1-(2-chlorophenyl)-2-azabicyclo[2.2.1]heptane
CID 115063816
N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104968
N-(3-chlorophenyl)spiro[4H-quinoxaline-3,4'-thiane]-2-amine
CID 175473514

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine?
The IUPAC name of N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine (CID 123472103) is N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine.
What is the SMILES notation for N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine?
The canonical SMILES for N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine is Clc1ccccc1C1(NC2=NC3C=CC=CC3NC23CCSCC3)CC1.
What is the InChIKey of N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine?
The InChIKey is WRAPADZLRPETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S/c22-16-6-2-1-5-15(16)20(9-10-20)25-19-21(11-13-26-14-12-21)24-18-8-4-3-7-17(18)23-19/h1-8,17-18,24H,9-14H2,(H,23,25).
What are the key properties of N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine?
N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine has a molecular weight of 385.96 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)cyclopropyl]spiro[4a,8a-dihydro-4H-quinoxaline-3,4'-thiane]-2-amine is sourced from PubChem (CID 123472103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).