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

C17H9BrClF5N4S — CID 2204544

IUPAC1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1c(F)c(F)c(Cn2ccc(NC(=S)Nc3ccc(Br)cc3Cl)n2)c(F)c1F
InChIInChI=1S/C17H9BrClF5N4S/c18-7-1-2-10(9(19)5-7)25-17(29)26-11-3-4-28(27-11)6-8-12(20)14(22)16(24)15(23)13(8)21/h1-5H,6H2,(H2,25,26,27,29)
InChIKeyHRQJTGXWTQHEBL-UHFFFAOYSA-N
MW511.70 g/mol
LogP5.85
Rot. Bonds4

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

1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 2204544) has the molecular formula C17H9BrClF5N4S and a molecular weight of 511.70 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID2204544
Molecular FormulaC17H9BrClF5N4S
Molecular Weight511.70 g/mol
Exact Mass509.93
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1c(F)c(F)c(Cn2ccc(NC(=S)Nc3ccc(Br)cc3Cl)n2)c(F)c1F
InChIInChI=1S/C17H9BrClF5N4S/c18-7-1-2-10(9(19)5-7)25-17(29)26-11-3-4-28(27-11)6-8-12(20)14(22)16(24)15(23)13(8)21/h1-5H,6H2,(H2,25,26,27,29)
InChIKeyHRQJTGXWTQHEBL-UHFFFAOYSA-N
XLogP5.85
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.85
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-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 2204544) is 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1c(F)c(F)c(Cn2ccc(NC(=S)Nc3ccc(Br)cc3Cl)n2)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is HRQJTGXWTQHEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClF5N4S/c18-7-1-2-10(9(19)5-7)25-17(29)26-11-3-4-28(27-11)6-8-12(20)14(22)16(24)15(23)13(8)21/h1-5H,6H2,(H2,25,26,27,29).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 511.70 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 2204544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).