3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide

C9H17N3OS — CID 130948819

IUPAC3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CC(=O)NC(C)C1
InChIInChI=1S/C9H17N3OS/c1-3-4-10-9(14)12-5-7(2)11-8(13)6-12/h7H,3-6H2,1-2H3,(H,10,14)(H,11,13)
InChIKeyBMSBDWQXELUCRA-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.09
Rot. Bonds2

About 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide

3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide (PubChem CID 130948819) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide
PubChem CID130948819
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CC(=O)NC(C)C1
InChIInChI=1S/C9H17N3OS/c1-3-4-10-9(14)12-5-7(2)11-8(13)6-12/h7H,3-6H2,1-2H3,(H,10,14)(H,11,13)
InChIKeyBMSBDWQXELUCRA-UHFFFAOYSA-N
XLogP0.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.09
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

N,N-dimethyl-4-[2-oxo-2-(pentan-3-ylamino)ethyl]piperazine-1-carboxamide
CID 45815835
3-[3-(Dimethylamino)propyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 3070470
3-[3-(Diethylamino)propyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 3070484
2-[4-(Ethylcarbamothioyl)piperazin-1-yl]acetamide
CID 2196319
3-oxo-N-(propan-2-yl)piperazine-1-carboxamide
CID 53017573
N-(Butan-2-YL)-3-oxopiperazine-1-carboxamide
CID 53017574
2-(4-(cyclopropylcarbamothioyl)piperazin-1-yl)-N,N-dimethylacetamide
CID 17591979
N,N-dimethyl-2-(4-(methylcarbamothioyl)piperazin-1-yl)acetamide
CID 17593071
N-methyl-4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperazine-1-carbothioamide
CID 17596303
N-cyclopropyl-4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperazine-1-carbothioamide
CID 17600500
1-Acetyl-4-[(methylamino)thioxomethyl]piperazine
CID 13034321
3-Oxopiperazine-1-carbothioamide
CID 16792679

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide (CID 130948819) is 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CC(=O)NC(C)C1.
What is the InChIKey of 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide?
The InChIKey is BMSBDWQXELUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-3-4-10-9(14)12-5-7(2)11-8(13)6-12/h7H,3-6H2,1-2H3,(H,10,14)(H,11,13).
What are the key properties of 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide?
3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide has a molecular weight of 215.32 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 130948819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).