1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea

C17H15FN4S — CID 17284114

IUPAC1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(Cc3ccccc3)n2)cc1
InChIInChI=1S/C17H15FN4S/c18-14-6-8-15(9-7-14)19-17(23)20-16-10-11-22(21-16)12-13-4-2-1-3-5-13/h1-11H,12H2,(H2,19,20,21,23)
InChIKeyPHRQRHNJICZHQG-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.88
Rot. Bonds4

About 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea

1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea (PubChem CID 17284114) has the molecular formula C17H15FN4S and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
PubChem CID17284114
Molecular FormulaC17H15FN4S
Molecular Weight326.40 g/mol
Exact Mass326.10
IUPAC Name1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(Cc3ccccc3)n2)cc1
InChIInChI=1S/C17H15FN4S/c18-14-6-8-15(9-7-14)19-17(23)20-16-10-11-22(21-16)12-13-4-2-1-3-5-13/h1-11H,12H2,(H2,19,20,21,23)
InChIKeyPHRQRHNJICZHQG-UHFFFAOYSA-N
XLogP3.88
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-(2-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17299221
1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
CID 17268305
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17383740
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399520
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17298831
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea
CID 54015027

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea (CID 17284114) is 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccn(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea?
The InChIKey is PHRQRHNJICZHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4S/c18-14-6-8-15(9-7-14)19-17(23)20-16-10-11-22(21-16)12-13-4-2-1-3-5-13/h1-11H,12H2,(H2,19,20,21,23).
What are the key properties of 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea?
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea has a molecular weight of 326.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 17284114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).