propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C21H28BrN3O5S — CID 17352288

IUPACpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C21H28BrN3O5S/c1-4-9-29-18(26)11-16-20(28)23-7-8-25(16)21(31)24-19(27)14-5-6-17(15(22)10-14)30-12-13(2)3/h5-6,10,13,16H,4,7-9,11-12H2,1-3H3,(H,23,28)(H,24,27,31)
InChIKeyUXVUTSPCOPLWPC-UHFFFAOYSA-N
MW514.44 g/mol
LogP2.64
Rot. Bonds8

About propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17352288) has the molecular formula C21H28BrN3O5S and a molecular weight of 514.44 g/mol. Its IUPAC name is propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17352288
Molecular FormulaC21H28BrN3O5S
Molecular Weight514.44 g/mol
Exact Mass513.09
IUPAC Namepropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C21H28BrN3O5S/c1-4-9-29-18(26)11-16-20(28)23-7-8-25(16)21(31)24-19(27)14-5-6-17(15(22)10-14)30-12-13(2)3/h5-6,10,13,16H,4,7-9,11-12H2,1-3H3,(H,23,28)(H,24,27,31)
InChIKeyUXVUTSPCOPLWPC-UHFFFAOYSA-N
XLogP2.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352300
propyl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17351672
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
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17352288) is propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCC(C)C)c(Br)c1.
What is the InChIKey of propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is UXVUTSPCOPLWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O5S/c1-4-9-29-18(26)11-16-20(28)23-7-8-25(16)21(31)24-19(27)14-5-6-17(15(22)10-14)30-12-13(2)3/h5-6,10,13,16H,4,7-9,11-12H2,1-3H3,(H,23,28)(H,24,27,31).
What are the key properties of propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 514.44 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17352288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).