2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide

C14H17N3O2S — CID 107108386

IUPAC2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H17N3O2S/c1-3-10-14(19)16-11(18)7-17(10)12-8(2)5-4-6-9(12)13(15)20/h4-6,10H,3,7H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeyKHIUSIWAHSVZAQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.87
Rot. Bonds3

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

2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide (PubChem CID 107108386) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide
PubChem CID107108386
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1c1c(C)cccc1C(N)=S
InChIInChI=1S/C14H17N3O2S/c1-3-10-14(19)16-11(18)7-17(10)12-8(2)5-4-6-9(12)13(15)20/h4-6,10H,3,7H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeyKHIUSIWAHSVZAQ-UHFFFAOYSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.87
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)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide (CID 107108386) is 2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide is CCC1C(=O)NC(=O)CN1c1c(C)cccc1C(N)=S.
What is the InChIKey of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide?
The InChIKey is KHIUSIWAHSVZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-10-14(19)16-11(18)7-17(10)12-8(2)5-4-6-9(12)13(15)20/h4-6,10H,3,7H2,1-2H3,(H2,15,20)(H,16,18,19).
What are the key properties of 2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide?
2-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzenecarbothioamide has a molecular weight of 291.38 g/mol, XLogP of 0.87, 3 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)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).