[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride

C19H26Cl2N2OS — CID 3022125

IUPAC[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride
SMILESCN1CCN(Cc2ccccc2Sc2ccccc2CO)CC1.Cl.Cl
InChIInChI=1S/C19H24N2OS.2ClH/c1-20-10-12-21(13-11-20)14-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)15-22;;/h2-9,22H,10-15H2,1H3;2*1H
InChIKeyCSIOLKISOSNXFG-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.92
Rot. Bonds5

About [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride

[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride (PubChem CID 3022125) has the molecular formula C19H26Cl2N2OS and a molecular weight of 401.40 g/mol. Its IUPAC name is [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride.

Molecular Properties

Compound Name[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride
PubChem CID3022125
Molecular FormulaC19H26Cl2N2OS
Molecular Weight401.40 g/mol
Exact Mass400.11
IUPAC Name[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride
SMILESCN1CCN(Cc2ccccc2Sc2ccccc2CO)CC1.Cl.Cl
InChIInChI=1S/C19H24N2OS.2ClH/c1-20-10-12-21(13-11-20)14-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)15-22;;/h2-9,22H,10-15H2,1H3;2*1H
InChIKeyCSIOLKISOSNXFG-UHFFFAOYSA-N
XLogP3.92
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride?
The IUPAC name of [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride (CID 3022125) is [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride.
What is the SMILES notation for [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride?
The canonical SMILES for [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride is CN1CCN(Cc2ccccc2Sc2ccccc2CO)CC1.Cl.Cl.
What is the InChIKey of [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride?
The InChIKey is CSIOLKISOSNXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.2ClH/c1-20-10-12-21(13-11-20)14-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)15-22;;/h2-9,22H,10-15H2,1H3;2*1H.
What are the key properties of [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride?
[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride has a molecular weight of 401.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol;dihydrochloride is sourced from PubChem (CID 3022125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).