N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

C22H27N3S — CID 137138361

IUPACN-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCC(C)c1ccccc1C/N=C1\Nc2ccccc2NC12CCSCC2
InChIInChI=1S/C22H27N3S/c1-16(2)18-8-4-3-7-17(18)15-23-21-22(11-13-26-14-12-22)25-20-10-6-5-9-19(20)24-21/h3-10,16,25H,11-15H2,1-2H3,(H,23,24)
InChIKeyGIDYUNVZQSMTTO-UHFFFAOYSA-N
MW365.55 g/mol
LogP5.51
Rot. Bonds3

About N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine

N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (PubChem CID 137138361) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
PubChem CID137138361
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC NameN-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
SMILESCC(C)c1ccccc1C/N=C1\Nc2ccccc2NC12CCSCC2
InChIInChI=1S/C22H27N3S/c1-16(2)18-8-4-3-7-17(18)15-23-21-22(11-13-26-14-12-22)25-20-10-6-5-9-19(20)24-21/h3-10,16,25H,11-15H2,1-2H3,(H,23,24)
InChIKeyGIDYUNVZQSMTTO-UHFFFAOYSA-N
XLogP5.51
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine (CID 137138361) is N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is CC(C)c1ccccc1C/N=C1\Nc2ccccc2NC12CCSCC2.
What is the InChIKey of N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
The InChIKey is GIDYUNVZQSMTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-16(2)18-8-4-3-7-17(18)15-23-21-22(11-13-26-14-12-22)25-20-10-6-5-9-19(20)24-21/h3-10,16,25H,11-15H2,1-2H3,(H,23,24).
What are the key properties of N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine?
N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine has a molecular weight of 365.55 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propan-2-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine is sourced from PubChem (CID 137138361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).