2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide

C10H19N3OS — CID 116508580

IUPAC2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCNC(=O)C1C
InChIInChI=1S/C10H19N3OS/c1-7(2)6-12-10(15)13-5-4-11-9(14)8(13)3/h7-8H,4-6H2,1-3H3,(H,11,14)(H,12,15)
InChIKeyQXLMZNWRLTUVHG-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.34
Rot. Bonds2

About 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide

2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide (PubChem CID 116508580) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide
PubChem CID116508580
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCNC(=O)C1C
InChIInChI=1S/C10H19N3OS/c1-7(2)6-12-10(15)13-5-4-11-9(14)8(13)3/h7-8H,4-6H2,1-3H3,(H,11,14)(H,12,15)
InChIKeyQXLMZNWRLTUVHG-UHFFFAOYSA-N
XLogP0.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 81069306
(2S)-2-hydroxy-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 107839956
3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
CID 107029810
4-(2-cyclopropylpropanoyl)-3-methylpiperazin-2-one
CID 79506767
4-[(2S)-2-aminopropanoyl]-3-methylpiperazin-2-one
CID 63606378
4-acetyl-3-methylpiperazin-2-one
CID 13190467
3-methyl-4-[3-(propan-2-ylamino)propanoyl]piperazin-2-one
CID 63607417
4-(2-ethylbutanoyl)-3-methylpiperazin-2-one
CID 63606068
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 115613470
3-methyl-4-[2-methyl-2-(methylamino)propanoyl]piperazin-2-one
CID 63608112
(2S)-3-methyl-2-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 63607472
2-methyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 17276176

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide (CID 116508580) is 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide is CC(C)CNC(=S)N1CCNC(=O)C1C.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide?
The InChIKey is QXLMZNWRLTUVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-7(2)6-12-10(15)13-5-4-11-9(14)8(13)3/h7-8H,4-6H2,1-3H3,(H,11,14)(H,12,15).
What are the key properties of 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide?
2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide has a molecular weight of 229.35 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 116508580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).