ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate

C8H9F3N4O2S — CID 135363351

IUPACethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2S/c1-2-17-7(16)14-6(18)13-5-4(3-12-15-5)8(9,10)11/h3H,2H2,1H3,(H3,12,13,14,15,16,18)
InChIKeyORVVCJWGOWSPNX-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.87
Rot. Bonds2

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

ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate (PubChem CID 135363351) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
PubChem CID135363351
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Nameethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2S/c1-2-17-7(16)14-6(18)13-5-4(3-12-15-5)8(9,10)11/h3H,2H2,1H3,(H3,12,13,14,15,16,18)
InChIKeyORVVCJWGOWSPNX-UHFFFAOYSA-N
XLogP1.87
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate (CID 135363351) is ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F.
What is the InChIKey of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The InChIKey is ORVVCJWGOWSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c1-2-17-7(16)14-6(18)13-5-4(3-12-15-5)8(9,10)11/h3H,2H2,1H3,(H3,12,13,14,15,16,18).
What are the key properties of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate has a molecular weight of 282.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate is sourced from PubChem (CID 135363351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).