3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide

C12H14N4O2S — CID 66061134

IUPAC3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1C(=O)NC(=O)CN1Cc1cccnc1C(N)=S
InChIInChI=1S/C12H14N4O2S/c1-7-12(18)15-9(17)6-16(7)5-8-3-2-4-14-10(8)11(13)19/h2-4,7H,5-6H2,1H3,(H2,13,19)(H,15,17,18)
InChIKeyPEDGADBCMALZPB-UHFFFAOYSA-N
MW278.34 g/mol
LogP-0.44
Rot. Bonds3

About 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide

3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 66061134) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID66061134
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1C(=O)NC(=O)CN1Cc1cccnc1C(N)=S
InChIInChI=1S/C12H14N4O2S/c1-7-12(18)15-9(17)6-16(7)5-8-3-2-4-14-10(8)11(13)19/h2-4,7H,5-6H2,1H3,(H2,13,19)(H,15,17,18)
InChIKeyPEDGADBCMALZPB-UHFFFAOYSA-N
XLogP-0.44
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (CID 66061134) is 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is CC1C(=O)NC(=O)CN1Cc1cccnc1C(N)=S.
What is the InChIKey of 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is PEDGADBCMALZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7-12(18)15-9(17)6-16(7)5-8-3-2-4-14-10(8)11(13)19/h2-4,7H,5-6H2,1H3,(H2,13,19)(H,15,17,18).
What are the key properties of 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 278.34 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 66061134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).