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

C16H11F5N4OS — CID 2210336

IUPAC1-(furan-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/C16H11F5N4OS/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/h1-5H,6-7H2,(H2,22,23,24,27)
InChIKeyRHWVBEKGHITYJC-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.71
Rot. Bonds5

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

1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 2210336) has the molecular formula C16H11F5N4OS and a molecular weight of 402.35 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID2210336
Molecular FormulaC16H11F5N4OS
Molecular Weight402.35 g/mol
Exact Mass402.06
IUPAC Name1-(furan-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/C16H11F5N4OS/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/h1-5H,6-7H2,(H2,22,23,24,27)
InChIKeyRHWVBEKGHITYJC-UHFFFAOYSA-N
XLogP3.71
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.71
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-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 2210336) is 1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(furan-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-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is RHWVBEKGHITYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4OS/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/h1-5H,6-7H2,(H2,22,23,24,27).
What are the key properties of 1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 402.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 2210336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).