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

C14H16FN3O3S — CID 4887586

IUPACmethyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3S/c1-21-12(19)8-11-13(20)16-6-7-18(11)14(22)17-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,20)(H,17,22)
InChIKeyPRMCSCZPRQSPGJ-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.89
Rot. Bonds3

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

methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4887586) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4887586
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Namemethyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3S/c1-21-12(19)8-11-13(20)16-6-7-18(11)14(22)17-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,20)(H,17,22)
InChIKeyPRMCSCZPRQSPGJ-UHFFFAOYSA-N
XLogP0.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.89
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-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4887586) is methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PRMCSCZPRQSPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-21-12(19)8-11-13(20)16-6-7-18(11)14(22)17-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,20)(H,17,22).
What are the key properties of methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 325.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-fluorophenyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4887586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).