ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate

C8H11BrN4O3S — CID 171806539

IUPACethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(CO)c1Br
InChIInChI=1S/C8H11BrN4O3S/c1-2-16-8(15)11-7(17)10-6-5(9)4(3-14)12-13-6/h14H,2-3H2,1H3,(H3,10,11,12,13,15,17)
InChIKeyFVWKCJRRGXADPO-UHFFFAOYSA-N
MW323.17 g/mol
LogP1.11
Rot. Bonds3

About ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate

ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (PubChem CID 171806539) has the molecular formula C8H11BrN4O3S and a molecular weight of 323.17 g/mol. Its IUPAC name is ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
PubChem CID171806539
Molecular FormulaC8H11BrN4O3S
Molecular Weight323.17 g/mol
Exact Mass321.97
IUPAC Nameethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(CO)c1Br
InChIInChI=1S/C8H11BrN4O3S/c1-2-16-8(15)11-7(17)10-6-5(9)4(3-14)12-13-6/h14H,2-3H2,1H3,(H3,10,11,12,13,15,17)
InChIKeyFVWKCJRRGXADPO-UHFFFAOYSA-N
XLogP1.11
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate with MolForge

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Related Compounds

methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate
CID 138491332
ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
CID 21464448
methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate
CID 121002980
ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate
CID 86656220
ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
CID 154638035
ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
ethyl N-(methylcarbamothioyl)carbamate
CID 45032345
ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate
CID 146095681
ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate
CID 162539884
ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate
CID 71758606
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
ethyl N-[(4-ethyl-2-methyl-1,3-dihydropyrazol-5-yl)carbamothioyl]carbamate
CID 145163931

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (CID 171806539) is ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1n[nH]c(CO)c1Br.
What is the InChIKey of ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The InChIKey is FVWKCJRRGXADPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O3S/c1-2-16-8(15)11-7(17)10-6-5(9)4(3-14)12-13-6/h14H,2-3H2,1H3,(H3,10,11,12,13,15,17).
What are the key properties of ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate has a molecular weight of 323.17 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is sourced from PubChem (CID 171806539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).