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

C14H13F3N4O2S — CID 162539884

IUPACethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O2S/c1-2-23-13(22)20-12(24)19-11-10(7-18-21-11)8-3-5-9(6-4-8)14(15,16)17/h3-7H,2H2,1H3,(H3,18,19,20,21,22,24)
InChIKeyGGJLAALAZLQILO-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.54
Rot. Bonds3

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

ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate (PubChem CID 162539884) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate
PubChem CID162539884
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Nameethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O2S/c1-2-23-13(22)20-12(24)19-11-10(7-18-21-11)8-3-5-9(6-4-8)14(15,16)17/h3-7H,2H2,1H3,(H3,18,19,20,21,22,24)
InChIKeyGGJLAALAZLQILO-UHFFFAOYSA-N
XLogP3.54
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
CID 21464448
5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 121379891
methyl N-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]carbamate
CID 110459510
ethyl N-[[3-(2-hydroxypropan-2-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]carbamothioyl]carbamate
CID 138693828
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912
ethyl N-(4-methyl-1H-pyrazol-5-yl)carbamate
CID 115630334
ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate
CID 91182630
ethyl 2-methoxy-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134627131
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate (CID 162539884) is ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1[nH]ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The InChIKey is GGJLAALAZLQILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-2-23-13(22)20-12(24)19-11-10(7-18-21-11)8-3-5-9(6-4-8)14(15,16)17/h3-7H,2H2,1H3,(H3,18,19,20,21,22,24).
What are the key properties of ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate?
ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate has a molecular weight of 358.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamothioyl]carbamate is sourced from PubChem (CID 162539884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).