6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine

C23H25Cl2N3S — CID 581696

IUPAC6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine
SMILESCN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccc(Cl)cc23)CC1
InChIInChI=1S/C23H25Cl2N3S/c1-27-11-13-28(14-12-27)10-2-9-26-21-16-23(17-3-5-18(24)6-4-17)29-22-8-7-19(25)15-20(21)22/h3-8,15-16H,2,9-14H2,1H3/b26-21+
InChIKeyYHLOIHBIALNBLS-YYADALCUSA-N
MW446.45 g/mol
LogP5.41
Rot. Bonds5

About 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine

6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine (PubChem CID 581696) has the molecular formula C23H25Cl2N3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine.

Molecular Properties

Compound Name6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine
PubChem CID581696
Molecular FormulaC23H25Cl2N3S
Molecular Weight446.45 g/mol
Exact Mass445.11
IUPAC Name6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine
SMILESCN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccc(Cl)cc23)CC1
InChIInChI=1S/C23H25Cl2N3S/c1-27-11-13-28(14-12-27)10-2-9-26-21-16-23(17-3-5-18(24)6-4-17)29-22-8-7-19(25)15-20(21)22/h3-8,15-16H,2,9-14H2,1H3/b26-21+
InChIKeyYHLOIHBIALNBLS-YYADALCUSA-N
XLogP5.41
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
6-chloro-N-(4-cyclohexylbutyl)-2-phenylthiochromen-4-imine;hydrochloride
CID 12446184
6-chloro-2-(4-chlorophenyl)-N-(4-cyclohexylbutyl)thiochromen-4-imine;hydrochloride
CID 12452347
2-[4-[2-[[6-Chloro-2-(4-chlorophenyl)thiochromen-4-ylidene]amino]ethyl]piperazin-1-yl]ethanol
CID 12452348
3-[(6-chloro-2-phenylthiochromen-4-ylidene)amino]-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90673539

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
The IUPAC name of 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine (CID 581696) is 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine.
What is the SMILES notation for 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
The canonical SMILES for 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine is CN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
The InChIKey is YHLOIHBIALNBLS-YYADALCUSA-N. The full InChI is InChI=1S/C23H25Cl2N3S/c1-27-11-13-28(14-12-27)10-2-9-26-21-16-23(17-3-5-18(24)6-4-17)29-22-8-7-19(25)15-20(21)22/h3-8,15-16H,2,9-14H2,1H3/b26-21+.
What are the key properties of 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine has a molecular weight of 446.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine is sourced from PubChem (CID 581696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).