2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride

C22H22Cl3FN2S — CID 90673559

IUPAC2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride
SMILESCN1CCCC1CC/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(F)cc12.Cl
InChIInChI=1S/C22H21Cl2FN2S.ClH/c1-27-10-2-3-16(27)8-9-26-20-13-22(14-4-6-18(23)19(24)11-14)28-21-7-5-15(25)12-17(20)21;/h4-7,11-13,16H,2-3,8-10H2,1H3;1H/b26-20+;
InChIKeyVXWZFTGBOXJATP-ZFUDNRMFSA-N
MW471.86 g/mol
LogP6.82
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride

2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride (PubChem CID 90673559) has the molecular formula C22H22Cl3FN2S and a molecular weight of 471.86 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride
PubChem CID90673559
Molecular FormulaC22H22Cl3FN2S
Molecular Weight471.86 g/mol
Exact Mass470.06
IUPAC Name2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride
SMILESCN1CCCC1CC/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(F)cc12.Cl
InChIInChI=1S/C22H21Cl2FN2S.ClH/c1-27-10-2-3-16(27)8-9-26-20-13-22(14-4-6-18(23)19(24)11-14)28-21-7-5-15(25)12-17(20)21;/h4-7,11-13,16H,2-3,8-10H2,1H3;1H/b26-20+;
InChIKeyVXWZFTGBOXJATP-ZFUDNRMFSA-N
XLogP6.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride with MolForge

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Related Compounds

3-[[6-chloro-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine
CID 12446196
4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673540
3-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-dimethylpropan-1-amine;hydrochloride
CID 90673548
2-[2-[6-Chloro-2-phenyl-4H-1-benzothiopyran-4-ylideneamino]ethyl]-1-methylpyrrolidine
CID 566802
6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride
CID 90673544
4-[[6-chloro-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673545
6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride
CID 90673546
4-[[2-(4-chlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673549
4-[[6-bromo-2-(3,4-dichlorophenyl)thiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673554
4-[[2-(3,4-dichlorophenyl)-6-fluorothiochromen-4-ylidene]amino]-N,N-diethylpentan-1-amine;hydrochloride
CID 90673558
4-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-diethylpentan-1-amine
CID 12446185
6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine
CID 12446194

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride (CID 90673559) is 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride is CN1CCCC1CC/N=c1\cc(-c2ccc(Cl)c(Cl)c2)sc2ccc(F)cc12.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride?
The InChIKey is VXWZFTGBOXJATP-ZFUDNRMFSA-N. The full InChI is InChI=1S/C22H21Cl2FN2S.ClH/c1-27-10-2-3-16(27)8-9-26-20-13-22(14-4-6-18(23)19(24)11-14)28-21-7-5-15(25)12-17(20)21;/h4-7,11-13,16H,2-3,8-10H2,1H3;1H/b26-20+;.
What are the key properties of 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride?
2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride has a molecular weight of 471.86 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiochromen-4-imine;hydrochloride is sourced from PubChem (CID 90673559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).