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

C19H19FN4S — CID 2206683

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESFc1ccc(Cn2ccc(NC(=S)NCCc3ccccc3)n2)cc1
InChIInChI=1S/C19H19FN4S/c20-17-8-6-16(7-9-17)14-24-13-11-18(23-24)22-19(25)21-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H2,21,22,23,25)
InChIKeyQRJWGCZUPLTTTA-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.60
Rot. Bonds6

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

1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (PubChem CID 2206683) has the molecular formula C19H19FN4S and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
PubChem CID2206683
Molecular FormulaC19H19FN4S
Molecular Weight354.45 g/mol
Exact Mass354.13
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESFc1ccc(Cn2ccc(NC(=S)NCCc3ccccc3)n2)cc1
InChIInChI=1S/C19H19FN4S/c20-17-8-6-16(7-9-17)14-24-13-11-18(23-24)22-19(25)21-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H2,21,22,23,25)
InChIKeyQRJWGCZUPLTTTA-UHFFFAOYSA-N
XLogP3.60
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.60
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-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (CID 2206683) is 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is Fc1ccc(Cn2ccc(NC(=S)NCCc3ccccc3)n2)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is QRJWGCZUPLTTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4S/c20-17-8-6-16(7-9-17)14-24-13-11-18(23-24)22-19(25)21-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H2,21,22,23,25).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 354.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2206683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).