ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate

C13H18BrN5O3S — CID 4535566

IUPACethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2c(Br)cnn2C)CC1
InChIInChI=1S/C13H18BrN5O3S/c1-3-22-13(21)19-6-4-18(5-7-19)12(23)16-11(20)10-9(14)8-15-17(10)2/h8H,3-7H2,1-2H3,(H,16,20,23)
InChIKeyZTMDCXOWSOASCL-UHFFFAOYSA-N
MW404.29 g/mol
LogP0.97
Rot. Bonds2

About ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 4535566) has the molecular formula C13H18BrN5O3S and a molecular weight of 404.29 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID4535566
Molecular FormulaC13H18BrN5O3S
Molecular Weight404.29 g/mol
Exact Mass403.03
IUPAC Nameethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2c(Br)cnn2C)CC1
InChIInChI=1S/C13H18BrN5O3S/c1-3-22-13(21)19-6-4-18(5-7-19)12(23)16-11(20)10-9(14)8-15-17(10)2/h8H,3-7H2,1-2H3,(H,16,20,23)
InChIKeyZTMDCXOWSOASCL-UHFFFAOYSA-N
XLogP0.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-({[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)-1-piperazinecarboxylate
CID 778916
Ethyl 4-{[(4-bromo-1-methylpyrazol-3-yl)carbonylamino]thioxomethyl}piperazinec arboxylate
CID 1114512
ethyl 4-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]carbamothioyl}piperazine-1-carboxylate
CID 1114511
tert-butyl 4-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine-1-carboxylate
CID 4766257
(4-Bromo-2-ethylpyrazol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 4771474
4-bromo-1-ethyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 19476649
ethyl 4-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]carbamothioyl}piperazine-1-carboxylate
CID 19576433
N-(azepan-1-ylcarbonothioyl)-4-bromo-1-methyl-1H-pyrazole-5-carboxamide
CID 19617444
tert-Butyl 4-(4-bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 46901911
Tert-butyl 4-[4-bromo-3-(methylcarbamoyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 67388639
4-iodo-1-methyl-N-[(4-methylpiperazin-1-yl)carbonothioyl]-1H-pyrazole-3-carboxamide
CID 1224901
(4-Bromo-2-methylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 1403131

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate (CID 4535566) is ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2c(Br)cnn2C)CC1.
What is the InChIKey of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is ZTMDCXOWSOASCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O3S/c1-3-22-13(21)19-6-4-18(5-7-19)12(23)16-11(20)10-9(14)8-15-17(10)2/h8H,3-7H2,1-2H3,(H,16,20,23).
What are the key properties of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 404.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 4535566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).