2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide

C14H16FN3O2S — CID 66069084

IUPAC2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H16FN3O2S/c1-2-11-14(20)17-12(19)7-18(11)6-8-5-9(15)3-4-10(8)13(16)21/h3-5,11H,2,6-7H2,1H3,(H2,16,21)(H,17,19,20)
InChIKeyONRODFOJHSDLCO-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.70
Rot. Bonds4

About 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide

2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 66069084) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID66069084
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H16FN3O2S/c1-2-11-14(20)17-12(19)7-18(11)6-8-5-9(15)3-4-10(8)13(16)21/h3-5,11H,2,6-7H2,1H3,(H2,16,21)(H,17,19,20)
InChIKeyONRODFOJHSDLCO-UHFFFAOYSA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide (CID 66069084) is 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide is CCC1C(=O)NC(=O)CN1Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is ONRODFOJHSDLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-2-11-14(20)17-12(19)7-18(11)6-8-5-9(15)3-4-10(8)13(16)21/h3-5,11H,2,6-7H2,1H3,(H2,16,21)(H,17,19,20).
What are the key properties of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 309.37 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 66069084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).