3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C19H24BrN3O4S — CID 54791640

IUPAC3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN3O4S/c1-12(2)7-10-27-16(24)11-15-18(26)21-8-9-23(15)19(28)22-17(25)13-3-5-14(20)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,21,26)(H,22,25,28)
InChIKeyAQZIJRUIMMJUQL-UHFFFAOYSA-N
MW470.39 g/mol
LogP2.24
Rot. Bonds6

About 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54791640) has the molecular formula C19H24BrN3O4S and a molecular weight of 470.39 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54791640
Molecular FormulaC19H24BrN3O4S
Molecular Weight470.39 g/mol
Exact Mass469.07
IUPAC Name3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN3O4S/c1-12(2)7-10-27-16(24)11-15-18(26)21-8-9-23(15)19(28)22-17(25)13-3-5-14(20)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,21,26)(H,22,25,28)
InChIKeyAQZIJRUIMMJUQL-UHFFFAOYSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791516
3-methylbutyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17079951
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276
pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073605
dodecyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086563
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17351093

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 54791640) is 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is AQZIJRUIMMJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O4S/c1-12(2)7-10-27-16(24)11-15-18(26)21-8-9-23(15)19(28)22-17(25)13-3-5-14(20)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,21,26)(H,22,25,28).
What are the key properties of 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 470.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54791640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).