4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

C15H22FN3OS — CID 2170942

IUPAC4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H22FN3OS/c1-20-10-5-17-15(21)19-8-6-18(7-9-19)12-13-3-2-4-14(16)11-13/h2-4,11H,5-10,12H2,1H3,(H,17,21)
InChIKeyYZBGGTAMRRICFM-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.46
Rot. Bonds5

About 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 2170942) has the molecular formula C15H22FN3OS and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID2170942
Molecular FormulaC15H22FN3OS
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C15H22FN3OS/c1-20-10-5-17-15(21)19-8-6-18(7-9-19)12-13-3-2-4-14(16)11-13/h2-4,11H,5-10,12H2,1H3,(H,17,21)
InChIKeyYZBGGTAMRRICFM-UHFFFAOYSA-N
XLogP1.46
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170941
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8500150
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289450
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291457
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574372

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 2170942) is 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is YZBGGTAMRRICFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3OS/c1-20-10-5-17-15(21)19-8-6-18(7-9-19)12-13-3-2-4-14(16)11-13/h2-4,11H,5-10,12H2,1H3,(H,17,21).
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 311.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2170942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).