propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C15H19N3O5S — CID 40684007

IUPACpropyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccco1
InChIInChI=1S/C15H19N3O5S/c1-2-7-23-12(19)9-10-13(20)16-5-6-18(10)15(24)17-14(21)11-4-3-8-22-11/h3-4,8,10H,2,5-7,9H2,1H3,(H,16,20)(H,17,21,24)/t10-/m1/s1
InChIKeyNJXGVLQEXWTWEO-SNVBAGLBSA-N
MW353.40 g/mol
LogP0.44
Rot. Bonds5

About propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 40684007) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID40684007
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Namepropyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccco1
InChIInChI=1S/C15H19N3O5S/c1-2-7-23-12(19)9-10-13(20)16-5-6-18(10)15(24)17-14(21)11-4-3-8-22-11/h3-4,8,10H,2,5-7,9H2,1H3,(H,16,20)(H,17,21,24)/t10-/m1/s1
InChIKeyNJXGVLQEXWTWEO-SNVBAGLBSA-N
XLogP0.44
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959235
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
propyl 2-[1-[2-[3-(furan-2-carbonylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54843567
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4995177
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 40684007) is propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccco1.
What is the InChIKey of propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is NJXGVLQEXWTWEO-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-2-7-23-12(19)9-10-13(20)16-5-6-18(10)15(24)17-14(21)11-4-3-8-22-11/h3-4,8,10H,2,5-7,9H2,1H3,(H,16,20)(H,17,21,24)/t10-/m1/s1.
What are the key properties of propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 353.40 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 40684007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).