6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride

C23H25Cl3N2S — CID 90673546

IUPAC6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride
SMILESCl.Clc1ccc(-c2c/c(=N\CCCN3CCCCC3)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C23H24Cl2N2S.ClH/c24-18-7-5-17(6-8-18)23-16-21(20-15-19(25)9-10-22(20)28-23)26-11-4-14-27-12-2-1-3-13-27;/h5-10,15-16H,1-4,11-14H2;1H/b26-21+;
InChIKeyRIFMOKJHWSDVBQ-HCPJHKKFSA-N
MW467.89 g/mol
LogP7.07
Rot. Bonds5

About 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride

6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride (PubChem CID 90673546) has the molecular formula C23H25Cl3N2S and a molecular weight of 467.89 g/mol. Its IUPAC name is 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride
PubChem CID90673546
Molecular FormulaC23H25Cl3N2S
Molecular Weight467.89 g/mol
Exact Mass466.08
IUPAC Name6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride
SMILESCl.Clc1ccc(-c2c/c(=N\CCCN3CCCCC3)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C23H24Cl2N2S.ClH/c24-18-7-5-17(6-8-18)23-16-21(20-15-19(25)9-10-22(20)28-23)26-11-4-14-27-12-2-1-3-13-27;/h5-10,15-16H,1-4,11-14H2;1H/b26-21+;
InChIKeyRIFMOKJHWSDVBQ-HCPJHKKFSA-N
XLogP7.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.89
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[6-Chloro-2-[4-chlorophenyl]-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 581696
Thioxanthene, 2-chloro-9-(3-(1-azacyclohexyl)propylidene)-, (E)-
CID 6437959
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
N,N-Dimethyl-N'-[6-chloro-2-phenyl-4H-1-benzothiopyran-4-ylidene]-1,2-ethanediamine
CID 547602
2-[2-[6-Chloro-2-phenyl-4H-1-benzothiopyran-4-ylideneamino]ethyl]-1-methylpyrrolidine
CID 566802
3-[6-Chloro-2-phenyl-4H-1-benzothiopyran-4-ylideneamino]quinuclidine
CID 572878
4-[3-[6-Chloro-2-phenyl-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 581673
4-[3-[2-[4-Chlorophenyl]-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 624989
1-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperidine
CID 6912271
6-chloro-N-(4-cyclohexylbutyl)-2-phenylthiochromen-4-imine;hydrochloride
CID 12446184

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride?
The IUPAC name of 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride (CID 90673546) is 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride.
What is the SMILES notation for 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride?
The canonical SMILES for 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride is Cl.Clc1ccc(-c2c/c(=N\CCCN3CCCCC3)c3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride?
The InChIKey is RIFMOKJHWSDVBQ-HCPJHKKFSA-N. The full InChI is InChI=1S/C23H24Cl2N2S.ClH/c24-18-7-5-17(6-8-18)23-16-21(20-15-19(25)9-10-22(20)28-23)26-11-4-14-27-12-2-1-3-13-27;/h5-10,15-16H,1-4,11-14H2;1H/b26-21+;.
What are the key properties of 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride?
6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride has a molecular weight of 467.89 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)thiochromen-4-imine;hydrochloride is sourced from PubChem (CID 90673546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).