propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C17H20FN3O4S — CID 2986628

IUPACpropan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O4S/c1-10(2)25-14(22)9-13-16(24)19-7-8-21(13)17(26)20-15(23)11-3-5-12(18)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,24)(H,20,23,26)
InChIKeyOCSKZRQMCMLXBP-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.98
Rot. Bonds4

About propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2986628) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2986628
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Namepropan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O4S/c1-10(2)25-14(22)9-13-16(24)19-7-8-21(13)17(26)20-15(23)11-3-5-12(18)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,24)(H,20,23,26)
InChIKeyOCSKZRQMCMLXBP-UHFFFAOYSA-N
XLogP0.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 2986628) is propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is OCSKZRQMCMLXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-10(2)25-14(22)9-13-16(24)19-7-8-21(13)17(26)20-15(23)11-3-5-12(18)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,24)(H,20,23,26).
What are the key properties of propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 381.43 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2986628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).