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

C13H11F5N4S — CID 2170081

IUPAC1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C13H11F5N4S/c1-2-19-13(23)20-7-3-4-22(21-7)5-6-8(14)10(16)12(18)11(17)9(6)15/h3-4H,2,5H2,1H3,(H2,19,20,21,23)
InChIKeyRLZGHBUUOIGBBU-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.93
Rot. Bonds4

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

1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 2170081) has the molecular formula C13H11F5N4S and a molecular weight of 350.32 g/mol. Its IUPAC name is 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID2170081
Molecular FormulaC13H11F5N4S
Molecular Weight350.32 g/mol
Exact Mass350.06
IUPAC Name1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C13H11F5N4S/c1-2-19-13(23)20-7-3-4-22(21-7)5-6-8(14)10(16)12(18)11(17)9(6)15/h3-4H,2,5H2,1H3,(H2,19,20,21,23)
InChIKeyRLZGHBUUOIGBBU-UHFFFAOYSA-N
XLogP2.93
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 2170081) is 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is CCNC(=S)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is RLZGHBUUOIGBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N4S/c1-2-19-13(23)20-7-3-4-22(21-7)5-6-8(14)10(16)12(18)11(17)9(6)15/h3-4H,2,5H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 350.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 2170081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).