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

C16H21N3O3S — CID 2950628

IUPACmethyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC
InChIInChI=1S/C16H21N3O3S/c1-3-11-6-4-5-7-12(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)
InChIKeyVNIFGWKSPUGNSS-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.31
Rot. Bonds4

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

methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2950628) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2950628
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namemethyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC
InChIInChI=1S/C16H21N3O3S/c1-3-11-6-4-5-7-12(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)
InChIKeyVNIFGWKSPUGNSS-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 2950628) is methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC.
What is the InChIKey of methyl 2-[1-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is VNIFGWKSPUGNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-11-6-4-5-7-12(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-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(2-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-[(2-ethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2950628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).