4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide

C20H24FN3OS — CID 18206487

IUPAC4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H24FN3OS/c1-25-17-8-6-16(7-9-17)10-11-22-20(26)24-14-12-23(13-15-24)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3,(H,22,26)
InChIKeyAFGJQFXAVGSQEQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.07
Rot. Bonds5

About 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide

4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide (PubChem CID 18206487) has the molecular formula C20H24FN3OS and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
PubChem CID18206487
Molecular FormulaC20H24FN3OS
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC Name4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H24FN3OS/c1-25-17-8-6-16(7-9-17)10-11-22-20(26)24-14-12-23(13-15-24)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3,(H,22,26)
InChIKeyAFGJQFXAVGSQEQ-UHFFFAOYSA-N
XLogP3.07
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.07
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

2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 27150831
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 51242573
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
N'-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41234384
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
CID 42992953
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8529199
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methoxyanilino)ethanone
CID 109004460
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(2-phenylethyl)propanamide
CID 108963817
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111761561

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide (CID 18206487) is 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide is COc1ccc(CCNC(=S)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide?
The InChIKey is AFGJQFXAVGSQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3OS/c1-25-17-8-6-16(7-9-17)10-11-22-20(26)24-14-12-23(13-15-24)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3,(H,22,26).
What are the key properties of 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide?
4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide has a molecular weight of 373.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 18206487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).