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

C23H26ClN3S — CID 624989

IUPAC2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine
SMILESCN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccccc23)CC1
InChIInChI=1S/C23H26ClN3S/c1-26-13-15-27(16-14-26)12-4-11-25-21-17-23(18-7-9-19(24)10-8-18)28-22-6-3-2-5-20(21)22/h2-3,5-10,17H,4,11-16H2,1H3/b25-21+
InChIKeyJIYDDMSIFWBMPH-NJNXFGOHSA-N
MW412.00 g/mol
LogP4.76
Rot. Bonds5

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

2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine (PubChem CID 624989) has the molecular formula C23H26ClN3S and a molecular weight of 412.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine
PubChem CID624989
Molecular FormulaC23H26ClN3S
Molecular Weight412.00 g/mol
Exact Mass411.15
IUPAC Name2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine
SMILESCN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccccc23)CC1
InChIInChI=1S/C23H26ClN3S/c1-26-13-15-27(16-14-26)12-4-11-25-21-17-23(18-7-9-19(24)10-8-18)28-22-6-3-2-5-20(21)22/h2-3,5-10,17H,4,11-16H2,1H3/b25-21+
InChIKeyJIYDDMSIFWBMPH-NJNXFGOHSA-N
XLogP4.76
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 54.76
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

4-[3-[6-Chloro-2-[4-chlorophenyl]-4H-1-benzothiopyran-4-ylideneamino]propyl]-1-methylpiperazine
CID 581696
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
The IUPAC name of 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine (CID 624989) is 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine is CN1CCN(CCC/N=c2\cc(-c3ccc(Cl)cc3)sc3ccccc23)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
The InChIKey is JIYDDMSIFWBMPH-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H26ClN3S/c1-26-13-15-27(16-14-26)12-4-11-25-21-17-23(18-7-9-19(24)10-8-18)28-22-6-3-2-5-20(21)22/h2-3,5-10,17H,4,11-16H2,1H3/b25-21+.
What are the key properties of 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine?
2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine has a molecular weight of 412.00 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]thiochromen-4-imine is sourced from PubChem (CID 624989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).