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

C16H19FN4O2S — CID 171806682

IUPACethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-4-23-16(22)19-15(24)18-14-12(13(9(2)3)20-21-14)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H3,18,19,20,21,22,24)
InChIKeyMEIZWQDKMLDBIK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.78
Rot. Bonds4

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

ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate (PubChem CID 171806682) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate
PubChem CID171806682
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Nameethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-4-23-16(22)19-15(24)18-14-12(13(9(2)3)20-21-14)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H3,18,19,20,21,22,24)
InChIKeyMEIZWQDKMLDBIK-UHFFFAOYSA-N
XLogP3.78
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.78
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-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate (CID 171806682) is ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1n[nH]c(C(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate?
The InChIKey is MEIZWQDKMLDBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-4-23-16(22)19-15(24)18-14-12(13(9(2)3)20-21-14)10-5-7-11(17)8-6-10/h5-9H,4H2,1-3H3,(H3,18,19,20,21,22,24).
What are the key properties of ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate?
ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-3-yl]carbamothioyl]carbamate is sourced from PubChem (CID 171806682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).