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

C23H26ClN3S — CID 581673

IUPAC6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine
SMILESCN1CCN(CCC/N=c2\cc(-c3ccccc3)sc3ccc(Cl)cc23)CC1
InChIInChI=1S/C23H26ClN3S/c1-26-12-14-27(15-13-26)11-5-10-25-21-17-23(18-6-3-2-4-7-18)28-22-9-8-19(24)16-20(21)22/h2-4,6-9,16-17H,5,10-15H2,1H3/b25-21+
InChIKeyDMGMWHWSKSWILT-NJNXFGOHSA-N
MW412.00 g/mol
LogP4.76
Rot. Bonds5

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

6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine (PubChem CID 581673) has the molecular formula C23H26ClN3S and a molecular weight of 412.00 g/mol. Its IUPAC name is 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine.

Molecular Properties

Compound Name6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine
PubChem CID581673
Molecular FormulaC23H26ClN3S
Molecular Weight412.00 g/mol
Exact Mass411.15
IUPAC Name6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine
SMILESCN1CCN(CCC/N=c2\cc(-c3ccccc3)sc3ccc(Cl)cc23)CC1
InChIInChI=1S/C23H26ClN3S/c1-26-12-14-27(15-13-26)11-5-10-25-21-17-23(18-6-3-2-4-7-18)28-22-9-8-19(24)16-20(21)22/h2-4,6-9,16-17H,5,10-15H2,1H3/b25-21+
InChIKeyDMGMWHWSKSWILT-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine?
The IUPAC name of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine (CID 581673) is 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine.
What is the SMILES notation for 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine?
The canonical SMILES for 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine is CN1CCN(CCC/N=c2\cc(-c3ccccc3)sc3ccc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine?
The InChIKey is DMGMWHWSKSWILT-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H26ClN3S/c1-26-12-14-27(15-13-26)11-5-10-25-21-17-23(18-6-3-2-4-7-18)28-22-9-8-19(24)16-20(21)22/h2-4,6-9,16-17H,5,10-15H2,1H3/b25-21+.
What are the key properties of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine?
6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-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 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylthiochromen-4-imine is sourced from PubChem (CID 581673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).