4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide

C14H17N3O2S — CID 66074560

IUPAC4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2)13(19)16-11(18)8-17(14)7-9-3-5-10(6-4-9)12(15)20/h3-6H,7-8H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeyXNYVYAHBOJVJFR-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.56
Rot. Bonds3

About 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide

4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 66074560) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID66074560
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2)13(19)16-11(18)8-17(14)7-9-3-5-10(6-4-9)12(15)20/h3-6H,7-8H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeyXNYVYAHBOJVJFR-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
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 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide (CID 66074560) is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide is CC1(C)C(=O)NC(=O)CN1Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is XNYVYAHBOJVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2)13(19)16-11(18)8-17(14)7-9-3-5-10(6-4-9)12(15)20/h3-6H,7-8H2,1-2H3,(H2,15,20)(H,16,18,19).
What are the key properties of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide?
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 291.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 66074560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).