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

C17H19FN4O3S — CID 171806668

IUPACethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CCOC2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3S/c1-2-25-17(23)20-16(26)19-15-13(10-3-5-12(18)6-4-10)14(21-22-15)11-7-8-24-9-11/h3-6,11H,2,7-9H2,1H3,(H3,19,20,21,22,23,26)
InChIKeyHTBVIIGOWUIILV-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.16
Rot. Bonds4

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

ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (PubChem CID 171806668) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
PubChem CID171806668
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Nameethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CCOC2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O3S/c1-2-25-17(23)20-16(26)19-15-13(10-3-5-12(18)6-4-10)14(21-22-15)11-7-8-24-9-11/h3-6,11H,2,7-9H2,1H3,(H3,19,20,21,22,23,26)
InChIKeyHTBVIIGOWUIILV-UHFFFAOYSA-N
XLogP3.16
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (CID 171806668) is ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1n[nH]c(C2CCOC2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The InChIKey is HTBVIIGOWUIILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c1-2-25-17(23)20-16(26)19-15-13(10-3-5-12(18)6-4-10)14(21-22-15)11-7-8-24-9-11/h3-6,11H,2,7-9H2,1H3,(H3,19,20,21,22,23,26).
What are the key properties of ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(4-fluorophenyl)-5-(oxolan-3-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is sourced from PubChem (CID 171806668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).