butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C20H24ClN3O4S — CID 6235382

IUPACbutyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C20H24ClN3O4S/c1-2-3-12-28-18(26)13-16-19(27)22-10-11-24(16)20(29)23-17(25)9-8-14-6-4-5-7-15(14)21/h4-9,16H,2-3,10-13H2,1H3,(H,22,27)(H,23,25,29)/b9-8+
InChIKeyUQGNUDCWNJXNSD-CMDGGOBGSA-N
MW437.95 g/mol
LogP2.29
Rot. Bonds7

About butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 6235382) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID6235382
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Namebutyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C20H24ClN3O4S/c1-2-3-12-28-18(26)13-16-19(27)22-10-11-24(16)20(29)23-17(25)9-8-14-6-4-5-7-15(14)21/h4-9,16H,2-3,10-13H2,1H3,(H,22,27)(H,23,25,29)/b9-8+
InChIKeyUQGNUDCWNJXNSD-CMDGGOBGSA-N
XLogP2.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086515
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
butyl 2-[1-[3-(furan-2-yl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959235
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959208
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176314
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
butyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959227
benzyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927875

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 6235382) is butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is UQGNUDCWNJXNSD-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-2-3-12-28-18(26)13-16-19(27)22-10-11-24(16)20(29)23-17(25)9-8-14-6-4-5-7-15(14)21/h4-9,16H,2-3,10-13H2,1H3,(H,22,27)(H,23,25,29)/b9-8+.
What are the key properties of butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 437.95 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 6235382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).