1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

C16H15F5N4OS — CID 2955518

IUPAC1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1c(F)c(F)c(Cn2ccc(NC(=S)NCC3CCCO3)n2)c(F)c1F
InChIInChI=1S/C16H15F5N4OS/c17-11-9(12(18)14(20)15(21)13(11)19)7-25-4-3-10(24-25)23-16(27)22-6-8-2-1-5-26-8/h3-4,8H,1-2,5-7H2,(H2,22,23,24,27)
InChIKeyRQVAEYHUWPMTII-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.09
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 2955518) has the molecular formula C16H15F5N4OS and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID2955518
Molecular FormulaC16H15F5N4OS
Molecular Weight406.38 g/mol
Exact Mass406.09
IUPAC Name1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1c(F)c(F)c(Cn2ccc(NC(=S)NCC3CCCO3)n2)c(F)c1F
InChIInChI=1S/C16H15F5N4OS/c17-11-9(12(18)14(20)15(21)13(11)19)7-25-4-3-10(24-25)23-16(27)22-6-8-2-1-5-26-8/h3-4,8H,1-2,5-7H2,(H2,22,23,24,27)
InChIKeyRQVAEYHUWPMTII-UHFFFAOYSA-N
XLogP3.09
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 2955518) is 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1c(F)c(F)c(Cn2ccc(NC(=S)NCC3CCCO3)n2)c(F)c1F.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is RQVAEYHUWPMTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N4OS/c17-11-9(12(18)14(20)15(21)13(11)19)7-25-4-3-10(24-25)23-16(27)22-6-8-2-1-5-26-8/h3-4,8H,1-2,5-7H2,(H2,22,23,24,27).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 406.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 2955518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).