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

C15H23FN3OS+ — CID 2170941

IUPAC4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCOCCNC(=S)N1CC[NH+](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)/p+1
InChIKeyYZBGGTAMRRICFM-UHFFFAOYSA-O
MW312.43 g/mol
LogP0.05
Rot. Bonds5

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

4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 2170941) has the molecular formula C15H23FN3OS+ and a molecular weight of 312.43 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
PubChem CID2170941
Molecular FormulaC15H23FN3OS+
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Name4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCOCCNC(=S)N1CC[NH+](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)/p+1
InChIKeyYZBGGTAMRRICFM-UHFFFAOYSA-O
XLogP0.05
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)piperazine-1-carbothioamide
CID 2170942
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853
(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
CID 44661595
2-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8528521
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754551
1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
CID 2225306
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide (CID 2170941) is 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide is COCCNC(=S)N1CC[NH+](Cc2cccc(F)c2)CC1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is YZBGGTAMRRICFM-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide?
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 312.43 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2170941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).