1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

C19H17Cl2FN4S — CID 2171696

IUPAC1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESFc1cccc(Cl)c1Cn1cc(Cl)c(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C19H17Cl2FN4S/c20-15-7-4-8-17(22)14(15)11-26-12-16(21)18(25-26)24-19(27)23-10-9-13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,23,24,25,27)
InChIKeyRPHQRZVCHWLPGM-UHFFFAOYSA-N
MW423.34 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (PubChem CID 2171696) has the molecular formula C19H17Cl2FN4S and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
PubChem CID2171696
Molecular FormulaC19H17Cl2FN4S
Molecular Weight423.34 g/mol
Exact Mass422.05
IUPAC Name1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESFc1cccc(Cl)c1Cn1cc(Cl)c(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C19H17Cl2FN4S/c20-15-7-4-8-17(22)14(15)11-26-12-16(21)18(25-26)24-19(27)23-10-9-13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,23,24,25,27)
InChIKeyRPHQRZVCHWLPGM-UHFFFAOYSA-N
XLogP4.91
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (CID 2171696) is 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is Fc1cccc(Cl)c1Cn1cc(Cl)c(NC(=S)NCCc2ccccc2)n1.
What is the InChIKey of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is RPHQRZVCHWLPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4S/c20-15-7-4-8-17(22)14(15)11-26-12-16(21)18(25-26)24-19(27)23-10-9-13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H2,23,24,25,27).
What are the key properties of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 423.34 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2171696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).