ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate

C18H21FN4O3S — CID 171806648

IUPACethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CCCCO2)c1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3S/c1-2-25-18(24)21-17(27)20-16-14(11-6-8-12(19)9-7-11)15(22-23-16)13-5-3-4-10-26-13/h6-9,13H,2-5,10H2,1H3,(H3,20,21,22,23,24,27)
InChIKeyWTHCCYFGCHKHOC-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.90
Rot. Bonds4

About ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate

ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (PubChem CID 171806648) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
PubChem CID171806648
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Nameethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CCCCO2)c1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3S/c1-2-25-18(24)21-17(27)20-16-14(11-6-8-12(19)9-7-11)15(22-23-16)13-5-3-4-10-26-13/h6-9,13H,2-5,10H2,1H3,(H3,20,21,22,23,24,27)
InChIKeyWTHCCYFGCHKHOC-UHFFFAOYSA-N
XLogP3.90
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.90
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-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate (CID 171806648) is ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1n[nH]c(C2CCCCO2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The InChIKey is WTHCCYFGCHKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-2-25-18(24)21-17(27)20-16-14(11-6-8-12(19)9-7-11)15(22-23-16)13-5-3-4-10-26-13/h6-9,13H,2-5,10H2,1H3,(H3,20,21,22,23,24,27).
What are the key properties of ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate?
ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 3.90, 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-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate is sourced from PubChem (CID 171806648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).