N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

C20H20ClFN2S — CID 147458677

IUPACN-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESFc1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2
InChIInChI=1S/C20H20ClFN2S/c21-16-5-1-3-14(11-16)13-23-19-20(7-9-25-10-8-20)12-15-4-2-6-17(22)18(15)24-19/h1-6,11H,7-10,12-13H2,(H,23,24)
InChIKeyDZMWPSXCBGNSOY-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.56
Rot. Bonds2

About N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine

N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (PubChem CID 147458677) has the molecular formula C20H20ClFN2S and a molecular weight of 374.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
PubChem CID147458677
Molecular FormulaC20H20ClFN2S
Molecular Weight374.91 g/mol
Exact Mass374.10
IUPAC NameN-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESFc1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2
InChIInChI=1S/C20H20ClFN2S/c21-16-5-1-3-14(11-16)13-23-19-20(7-9-25-10-8-20)12-15-4-2-6-17(22)18(15)24-19/h1-6,11H,7-10,12-13H2,(H,23,24)
InChIKeyDZMWPSXCBGNSOY-UHFFFAOYSA-N
XLogP5.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (CID 147458677) is N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is Fc1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCSCC1)C2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The InChIKey is DZMWPSXCBGNSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2S/c21-16-5-1-3-14(11-16)13-23-19-20(7-9-25-10-8-20)12-15-4-2-6-17(22)18(15)24-19/h1-6,11H,7-10,12-13H2,(H,23,24).
What are the key properties of N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine has a molecular weight of 374.91 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is sourced from PubChem (CID 147458677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).