(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione

C25H25FN2OS — CID 3390791

IUPAC(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione
SMILESFc1ccccc1COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H25FN2OS/c26-24-9-5-4-8-22(24)19-29-23-12-10-21(11-13-23)25(30)28-16-14-27(15-17-28)18-20-6-2-1-3-7-20/h1-13H,14-19H2
InChIKeyANOLBLCLBJTGEA-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.90
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione

(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione (PubChem CID 3390791) has the molecular formula C25H25FN2OS and a molecular weight of 420.55 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione
PubChem CID3390791
Molecular FormulaC25H25FN2OS
Molecular Weight420.55 g/mol
Exact Mass420.17
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione
SMILESFc1ccccc1COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H25FN2OS/c26-24-9-5-4-8-22(24)19-29-23-12-10-21(11-13-23)25(30)28-16-14-27(15-17-28)18-20-6-2-1-3-7-20/h1-13H,14-19H2
InChIKeyANOLBLCLBJTGEA-UHFFFAOYSA-N
XLogP4.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
1-benzyl-4-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethenyl]piperazine
CID 58422761
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 126273947
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126256819
2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile
CID 3496942
[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
CID 1229325
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17318170
1-[4-[[5-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19327415
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione (CID 3390791) is (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione is Fc1ccccc1COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione?
The InChIKey is ANOLBLCLBJTGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2OS/c26-24-9-5-4-8-22(24)19-29-23-12-10-21(11-13-23)25(30)28-16-14-27(15-17-28)18-20-6-2-1-3-7-20/h1-13H,14-19H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione?
(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione has a molecular weight of 420.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione is sourced from PubChem (CID 3390791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).