methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C16H21N3O3S — CID 2955358

IUPACmethyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H21N3O3S/c1-10-6-11(2)8-12(7-10)18-16(23)19-5-4-17-15(21)13(19)9-14(20)22-3/h6-8,13H,4-5,9H2,1-3H3,(H,17,21)(H,18,23)
InChIKeyDURYEHOTEOOFNS-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2955358) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2955358
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H21N3O3S/c1-10-6-11(2)8-12(7-10)18-16(23)19-5-4-17-15(21)13(19)9-14(20)22-3/h6-8,13H,4-5,9H2,1-3H3,(H,17,21)(H,18,23)
InChIKeyDURYEHOTEOOFNS-UHFFFAOYSA-N
XLogP1.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrazineacetic acid, 1-[[(4-fluorophenyl)amino]carbonothioyl]hexahydro-3-oxo-, methyl ester
CID 4887586
Cyclopropanecarboxylic acid [1-(3,5-dimethyl-phenylthiocarbamoyl)-piperidin-4-yl]-amide
CID 3218740
Methyl (1-{[(3-methylphenyl)amino]carbonothioyl}-3-oxo-2-piperazinyl)acetate
CID 2949761
Methyl {1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl}acetate
CID 2957697
N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
CID 2981146
Ethyl 4-([2-(dimethylamino)ethyl]{[(3,5-dimethylphenyl)amino]carbonothioyl}amino)piperidine-1-carboxylate
CID 12005257
1-m-Tolylthiocarbamoyl-piperidine-4-carboxylic acid ethyl ester
CID 694121
Methyl (3-oxo-1-{[3-(trifluoromethyl)phenyl]carbamothioyl}piperazin-2-yl)acetate
CID 2955269
Methyl 2-(1-{[(2-ethylphenyl)amino]thioxomethyl}-3-oxopiperazin-2-yl)acetate
CID 2950628
N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
CID 2957746
Ethyl [3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetate
CID 2983599
N-(3,5-dimethylphenyl)-2-(4-ethyl-2-oxomorpholin-3-yl)acetamide
CID 16459614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 2955358) is methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DURYEHOTEOOFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-6-11(2)8-12(7-10)18-16(23)19-5-4-17-15(21)13(19)9-14(20)22-3/h6-8,13H,4-5,9H2,1-3H3,(H,17,21)(H,18,23).
What are the key properties of methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 335.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2955358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).