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

C14H17N3O2S — CID 66069277

IUPAC3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H17N3O2S/c1-2-11-14(19)16-12(18)8-17(11)7-9-4-3-5-10(6-9)13(15)20/h3-6,11H,2,7-8H2,1H3,(H2,15,20)(H,16,18,19)
InChIKeyHCXZOADPFIOCOC-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.56
Rot. Bonds4

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

3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 66069277) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID66069277
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H17N3O2S/c1-2-11-14(19)16-12(18)8-17(11)7-9-4-3-5-10(6-9)13(15)20/h3-6,11H,2,7-8H2,1H3,(H2,15,20)(H,16,18,19)
InChIKeyHCXZOADPFIOCOC-UHFFFAOYSA-N
XLogP0.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.56
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-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide (CID 66069277) is 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide is CCC1C(=O)NC(=O)CN1Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is HCXZOADPFIOCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-11-14(19)16-12(18)8-17(11)7-9-4-3-5-10(6-9)13(15)20/h3-6,11H,2,7-8H2,1H3,(H2,15,20)(H,16,18,19).
What are the key properties of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 291.38 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 66069277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).