ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate

C14H18BrN3O2S — CID 1315067

IUPACethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrN3O2S/c1-2-20-14(19)18-9-7-17(8-10-18)13(21)16-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,21)
InChIKeyNQZRRLCWEMNPED-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.92
Rot. Bonds2

About ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 1315067) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID1315067
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Nameethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H18BrN3O2S/c1-2-20-14(19)18-9-7-17(8-10-18)13(21)16-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,21)
InChIKeyNQZRRLCWEMNPED-UHFFFAOYSA-N
XLogP2.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755792
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
CID 126201367
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
CID 4996156
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29111786
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate (CID 1315067) is ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is NQZRRLCWEMNPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-2-20-14(19)18-9-7-17(8-10-18)13(21)16-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,21).
What are the key properties of ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 1315067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).