butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

C18H23N3O5S — CID 4959235

IUPACbutyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccco1
InChIInChI=1S/C18H23N3O5S/c1-2-3-10-26-16(23)12-14-17(24)19-8-9-21(14)18(27)20-15(22)7-6-13-5-4-11-25-13/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,19,24)(H,20,22,27)
InChIKeyYLGKWZXLAMXZJJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.23
Rot. Bonds7

About butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4959235) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4959235
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namebutyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccco1
InChIInChI=1S/C18H23N3O5S/c1-2-3-10-26-16(23)12-14-17(24)19-8-9-21(14)18(27)20-15(22)7-6-13-5-4-11-25-13/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,19,24)(H,20,22,27)
InChIKeyYLGKWZXLAMXZJJ-UHFFFAOYSA-N
XLogP1.23
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6235382
dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086515
propyl 2-[(2R)-1-(furan-2-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 40684007
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176314
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
CID 6235086
decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094107

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4959235) is butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C=Cc1ccco1.
What is the InChIKey of butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YLGKWZXLAMXZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-2-3-10-26-16(23)12-14-17(24)19-8-9-21(14)18(27)20-15(22)7-6-13-5-4-11-25-13/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,19,24)(H,20,22,27).
What are the key properties of butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 393.47 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).