3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide

C14H18FN3OS — CID 107115292

IUPAC3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC(=O)N1CCN(Cc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C14H18FN3OS/c1-10(19)18-7-5-17(6-8-18)9-11-3-2-4-12(13(11)15)14(16)20/h2-4H,5-9H2,1H3,(H2,16,20)
InChIKeyWWMNSMQGMWEMFT-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.12
Rot. Bonds3

About 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115292) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115292
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC(=O)N1CCN(Cc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C14H18FN3OS/c1-10(19)18-7-5-17(6-8-18)9-11-3-2-4-12(13(11)15)14(16)20/h2-4H,5-9H2,1H3,(H2,16,20)
InChIKeyWWMNSMQGMWEMFT-UHFFFAOYSA-N
XLogP1.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.12
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-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
2-[(4-acetylpiperazin-1-yl)methyl]benzohydrazide
CID 63569716
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115292) is 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide is CC(=O)N1CCN(Cc2cccc(C(N)=S)c2F)CC1.
What is the InChIKey of 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is WWMNSMQGMWEMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-10(19)18-7-5-17(6-8-18)9-11-3-2-4-12(13(11)15)14(16)20/h2-4H,5-9H2,1H3,(H2,16,20).
What are the key properties of 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 295.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).