methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

C13H15N3O4S2 — CID 2983718

IUPACmethyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C13H15N3O4S2/c1-20-10(17)7-8-11(18)14-4-5-16(8)13(21)15-12(19)9-3-2-6-22-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,18)(H,15,19,21)
InChIKeyXIVICEUXWUMOST-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.13
Rot. Bonds3

About methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 2983718) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID2983718
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Namemethyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C13H15N3O4S2/c1-20-10(17)7-8-11(18)14-4-5-16(8)13(21)15-12(19)9-3-2-6-22-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,18)(H,15,19,21)
InChIKeyXIVICEUXWUMOST-UHFFFAOYSA-N
XLogP0.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17073557
decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17094105
cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 4946188
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 7393662
methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234110
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
ethyl 2-[3-oxo-1-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4544194
methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2236757
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (CID 2983718) is methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1.
What is the InChIKey of methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is XIVICEUXWUMOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-20-10(17)7-8-11(18)14-4-5-16(8)13(21)15-12(19)9-3-2-6-22-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,18)(H,15,19,21).
What are the key properties of methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 341.41 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 2983718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).