butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C18H21Cl2N3O4S — CID 4959208

IUPACbutyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4S/c1-2-3-8-27-15(24)10-14-17(26)21-6-7-23(14)18(28)22-16(25)12-5-4-11(19)9-13(12)20/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,21,26)(H,22,25,28)
InChIKeySMFLQBPYPPTZLU-UHFFFAOYSA-N
MW446.36 g/mol
LogP2.54
Rot. Bonds6

About butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4959208) has the molecular formula C18H21Cl2N3O4S and a molecular weight of 446.36 g/mol. Its IUPAC name is butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4959208
Molecular FormulaC18H21Cl2N3O4S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC Namebutyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O4S/c1-2-3-8-27-15(24)10-14-17(26)21-6-7-23(14)18(28)22-16(25)12-5-4-11(19)9-13(12)20/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,21,26)(H,22,25,28)
InChIKeySMFLQBPYPPTZLU-UHFFFAOYSA-N
XLogP2.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086477
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045408
butyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959227
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086495
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4959208) is butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SMFLQBPYPPTZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4S/c1-2-3-8-27-15(24)10-14-17(26)21-6-7-23(14)18(28)22-16(25)12-5-4-11(19)9-13(12)20/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,21,26)(H,22,25,28).
What are the key properties of butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 446.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).