5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide

C13H14BrN3O2S — CID 114891889

IUPAC5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H14BrN3O2S/c1-2-9-13(19)16-11(18)6-17(9)10-4-3-7(14)5-8(10)12(15)20/h3-5,9H,2,6H2,1H3,(H2,15,20)(H,16,18,19)
InChIKeyHUSICCOMKYWVTM-UHFFFAOYSA-N
MW356.25 g/mol
LogP1.32
Rot. Bonds3

About 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide

5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 114891889) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
PubChem CID114891889
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H14BrN3O2S/c1-2-9-13(19)16-11(18)6-17(9)10-4-3-7(14)5-8(10)12(15)20/h3-5,9H,2,6H2,1H3,(H2,15,20)(H,16,18,19)
InChIKeyHUSICCOMKYWVTM-UHFFFAOYSA-N
XLogP1.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 51.32
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

2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide
CID 107108386
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66069126
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
CID 66069644
4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
CID 66111348
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
CID 66067764
2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 66069084
4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66068872
4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 114845051
4-[4-amino-2-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66067716
3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 81152303
4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-3-ethylpiperazine-2,6-dione
CID 66068332
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481983

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide (CID 114891889) is 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide is CCC1C(=O)NC(=O)CN1c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is HUSICCOMKYWVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-2-9-13(19)16-11(18)6-17(9)10-4-3-7(14)5-8(10)12(15)20/h3-5,9H,2,6H2,1H3,(H2,15,20)(H,16,18,19).
What are the key properties of 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 356.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114891889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).