2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide

C14H18FN3OS — CID 63602887

IUPAC2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCCC1C(=O)NCCN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H18FN3OS/c1-2-12-14(19)17-5-6-18(12)8-9-3-4-10(15)7-11(9)13(16)20/h3-4,7,12H,2,5-6,8H2,1H3,(H2,16,20)(H,17,19)
InChIKeyOUPWAZKILHJUES-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.17
Rot. Bonds4

About 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide

2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 63602887) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
PubChem CID63602887
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESCCC1C(=O)NCCN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C14H18FN3OS/c1-2-12-14(19)17-5-6-18(12)8-9-3-4-10(15)7-11(9)13(16)20/h3-4,7,12H,2,5-6,8H2,1H3,(H2,16,20)(H,17,19)
InChIKeyOUPWAZKILHJUES-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 66069084
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 63293157
2-(2-ethyl-3-oxopiperazin-1-yl)pyridine-4-carbothioamide
CID 63604908
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481983
N-(2-amino-5-fluorophenyl)-2-(2-ethyl-3-oxopiperazin-1-yl)acetamide
CID 63602687
4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63602866
3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511882
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
CID 114513568
2-[(3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 82692392
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
CID 66069266

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide (CID 63602887) is 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide is CCC1C(=O)NCCN1Cc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is OUPWAZKILHJUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-2-12-14(19)17-5-6-18(12)8-9-3-4-10(15)7-11(9)13(16)20/h3-4,7,12H,2,5-6,8H2,1H3,(H2,16,20)(H,17,19).
What are the key properties of 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide?
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 295.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63602887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).