3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide

C13H13N3O3S — CID 66075045

IUPAC3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H13N3O3S/c1-7-12(18)15-10(17)6-16(7)13(19)9-4-2-3-8(5-9)11(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17,18)
InChIKeyBIDJQCQSINWPHY-UHFFFAOYSA-N
MW291.33 g/mol
LogP-0.19
Rot. Bonds2

About 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide

3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide (PubChem CID 66075045) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide
PubChem CID66075045
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H13N3O3S/c1-7-12(18)15-10(17)6-16(7)13(19)9-4-2-3-8(5-9)11(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17,18)
InChIKeyBIDJQCQSINWPHY-UHFFFAOYSA-N
XLogP-0.19
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.19
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 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide (CID 66075045) is 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide is CC1C(=O)NC(=O)CN1C(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide?
The InChIKey is BIDJQCQSINWPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-12(18)15-10(17)6-16(7)13(19)9-4-2-3-8(5-9)11(14)20/h2-5,7H,6H2,1H3,(H2,14,20)(H,15,17,18).
What are the key properties of 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide?
3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide has a molecular weight of 291.33 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 66075045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).