ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate

C13H18BrN5O3S — CID 1114512

IUPACethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1
InChIInChI=1S/C13H18BrN5O3S/c1-3-22-13(21)19-6-4-18(5-7-19)12(23)15-11(20)10-9(14)8-17(2)16-10/h8H,3-7H2,1-2H3,(H,15,20,23)
InChIKeyNXLXETAEGNHPEC-UHFFFAOYSA-N
MW404.29 g/mol
LogP0.97
Rot. Bonds2

About ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 1114512) has the molecular formula C13H18BrN5O3S and a molecular weight of 404.29 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID1114512
Molecular FormulaC13H18BrN5O3S
Molecular Weight404.29 g/mol
Exact Mass403.03
IUPAC Nameethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1
InChIInChI=1S/C13H18BrN5O3S/c1-3-22-13(21)19-6-4-18(5-7-19)12(23)15-11(20)10-9(14)8-17(2)16-10/h8H,3-7H2,1-2H3,(H,15,20,23)
InChIKeyNXLXETAEGNHPEC-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-2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
CID 4535566
(4-Bromo-1-methylpyrazol-3-yl)-(4-ethylpiperazin-1-yl)methanone
CID 841650
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-1-ethylpyrazol-3-yl 4-methylpiperazinyl ketone
CID 17020897
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
4-Bromo-1-ethylpyrazol-3-yl piperazinyl ketone
CID 7022280
(4-Bromo-1-ethyl-1H-pyrazol-3-yl)piperazin-1-yl methanone hydrochloride
CID 44890743
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-piperazin-1-yl-methanone
CID 46901601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate (CID 1114512) is ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1.
What is the InChIKey of ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is NXLXETAEGNHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O3S/c1-3-22-13(21)19-6-4-18(5-7-19)12(23)15-11(20)10-9(14)8-17(2)16-10/h8H,3-7H2,1-2H3,(H,15,20,23).
What are the key properties of ethyl 4-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(4-bromo-1-methylpyrazole-3-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-3-carbonyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 1114512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).