4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide

C11H10FN3O2S — CID 66085779

IUPAC4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC(=O)NC(=O)C2)c(F)c1
InChIInChI=1S/C11H10FN3O2S/c12-7-3-6(11(13)18)1-2-8(7)15-4-9(16)14-10(17)5-15/h1-3H,4-5H2,(H2,13,18)(H,14,16,17)
InChIKeyRZQBKSSIGJZSFA-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.08
Rot. Bonds2

About 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide

4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 66085779) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID66085779
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC(=O)NC(=O)C2)c(F)c1
InChIInChI=1S/C11H10FN3O2S/c12-7-3-6(11(13)18)1-2-8(7)15-4-9(16)14-10(17)5-15/h1-3H,4-5H2,(H2,13,18)(H,14,16,17)
InChIKeyRZQBKSSIGJZSFA-UHFFFAOYSA-N
XLogP-0.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.08
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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Related Compounds

4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione
CID 66084158
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 43657971
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide
CID 102689735
3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 63605922
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
CID 62890022
3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
CID 66075030
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide (CID 66085779) is 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(N2CC(=O)NC(=O)C2)c(F)c1.
What is the InChIKey of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is RZQBKSSIGJZSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c12-7-3-6(11(13)18)1-2-8(7)15-4-9(16)14-10(17)5-15/h1-3H,4-5H2,(H2,13,18)(H,14,16,17).
What are the key properties of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide?
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 267.28 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 66085779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).