2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C19H24BrN3O5S — CID 4960884

IUPAC2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C19H24BrN3O5S/c1-3-27-8-9-28-16(24)11-15-18(26)21-6-7-23(15)19(29)22-17(25)13-5-4-12(2)14(20)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,26)(H,22,25,29)
InChIKeyPVLZHQOSFQXWCY-UHFFFAOYSA-N
MW486.39 g/mol
LogP1.54
Rot. Bonds7

About 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4960884) has the molecular formula C19H24BrN3O5S and a molecular weight of 486.39 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4960884
Molecular FormulaC19H24BrN3O5S
Molecular Weight486.39 g/mol
Exact Mass485.06
IUPAC Name2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C19H24BrN3O5S/c1-3-27-8-9-28-16(24)11-15-18(26)21-6-7-23(15)19(29)22-17(25)13-5-4-12(2)14(20)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,26)(H,22,25,29)
InChIKeyPVLZHQOSFQXWCY-UHFFFAOYSA-N
XLogP1.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 2-[(2R)-1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234591
2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791516
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
ethyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4926836
2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4960884) is 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PVLZHQOSFQXWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O5S/c1-3-27-8-9-28-16(24)11-15-18(26)21-6-7-23(15)19(29)22-17(25)13-5-4-12(2)14(20)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,26)(H,22,25,29).
What are the key properties of 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 486.39 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4960884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).