4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide

C15H19N3O2S — CID 114481983

IUPAC4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C15H19N3O2S/c1-3-12-15(20)17-13(19)8-18(12)7-11-5-4-10(14(16)21)6-9(11)2/h4-6,12H,3,7-8H2,1-2H3,(H2,16,21)(H,17,19,20)
InChIKeyAHMHMKJZQRHOSU-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.87
Rot. Bonds4

About 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide

4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481983) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide
PubChem CID114481983
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C15H19N3O2S/c1-3-12-15(20)17-13(19)8-18(12)7-11-5-4-10(14(16)21)6-9(11)2/h4-6,12H,3,7-8H2,1-2H3,(H2,16,21)(H,17,19,20)
InChIKeyAHMHMKJZQRHOSU-UHFFFAOYSA-N
XLogP0.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
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 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide (CID 114481983) is 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide is CCC1C(=O)NC(=O)CN1Cc1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is AHMHMKJZQRHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-12-15(20)17-13(19)8-18(12)7-11-5-4-10(14(16)21)6-9(11)2/h4-6,12H,3,7-8H2,1-2H3,(H2,16,21)(H,17,19,20).
What are the key properties of 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide?
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 305.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).