methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C16H21N3O3S — CID 2957697

IUPACmethyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)OC)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-11-4-6-12(7-5-11)18-16(23)19-9-8-17-15(21)13(19)10-14(20)22-2/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)(H,18,23)
InChIKeyXBTJULWXKVADQN-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.31
Rot. Bonds4

About methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2957697) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2957697
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)OC)cc1
InChIInChI=1S/C16H21N3O3S/c1-3-11-4-6-12(7-5-11)18-16(23)19-9-8-17-15(21)13(19)10-14(20)22-2/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)(H,18,23)
InChIKeyXBTJULWXKVADQN-UHFFFAOYSA-N
XLogP1.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.31
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
Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
Ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2193150
Methyl (1-{[(3-methylphenyl)amino]carbonothioyl}-3-oxo-2-piperazinyl)acetate
CID 2949761
N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
CID 2981146
Ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 4662250
N-(4-ethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
CID 4885886
Ethyl 1-[2-methyl-2-[(4-phenylphenyl)carbamoylamino]propanoyl]piperidine-4-carboxylate
CID 50898250
Methyl (3-oxo-1-{[3-(trifluoromethyl)phenyl]carbamothioyl}piperazin-2-yl)acetate
CID 2955269
Methyl {1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl}acetate
CID 2955358
Ethyl 4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 805706
N-{2-[4-(anilinocarbonothioyl)-1-piperazinyl]ethyl}-N'-(4-methylphenyl)ethanediamide
CID 2916136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 2957697) is methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCc1ccc(NC(=S)N2CCNC(=O)C2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is XBTJULWXKVADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-11-4-6-12(7-5-11)18-16(23)19-9-8-17-15(21)13(19)10-14(20)22-2/h4-7,13H,3,8-10H2,1-2H3,(H,17,21)(H,18,23).
What are the key properties of methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 335.43 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2957697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).