4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride

C21H26ClF2N3OS — CID 23371521

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride
SMILESCNC(=S)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C21H25F2N3OS.ClH/c1-24-21(28)26-12-10-25(11-13-26)14-15-27-20(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17;/h2-9,20H,10-15H2,1H3,(H,24,28);1H
InChIKeyMYNZKHXCMKYEMX-UHFFFAOYSA-N
MW441.98 g/mol
LogP3.61
Rot. Bonds6

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride (PubChem CID 23371521) has the molecular formula C21H26ClF2N3OS and a molecular weight of 441.98 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride
PubChem CID23371521
Molecular FormulaC21H26ClF2N3OS
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride
SMILESCNC(=S)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C21H25F2N3OS.ClH/c1-24-21(28)26-12-10-25(11-13-26)14-15-27-20(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17;/h2-9,20H,10-15H2,1H3,(H,24,28);1H
InChIKeyMYNZKHXCMKYEMX-UHFFFAOYSA-N
XLogP3.61
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-methylpiperazine
CID 4742801
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024525
N-[4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]butan-2-ylidene]hydroxylamine
CID 86747464
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 23371543
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperazine
CID 10479663
1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidine chloride
CID 53347186
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 12634883

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride (CID 23371521) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride is CNC(=S)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride?
The InChIKey is MYNZKHXCMKYEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3OS.ClH/c1-24-21(28)26-12-10-25(11-13-26)14-15-27-20(16-2-6-18(22)7-3-16)17-4-8-19(23)9-5-17;/h2-9,20H,10-15H2,1H3,(H,24,28);1H.
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride has a molecular weight of 441.98 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-methylpiperazine-1-carbothioamide;hydrochloride is sourced from PubChem (CID 23371521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).