1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

C20H21FN4OS — CID 19403463

IUPAC1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCCOc1ccccc1NC(=S)Nc1cc(C)n(Cc2ccccc2F)n1
InChIInChI=1S/C20H21FN4OS/c1-3-26-18-11-7-6-10-17(18)22-20(27)23-19-12-14(2)25(24-19)13-15-8-4-5-9-16(15)21/h4-12H,3,13H2,1-2H3,(H2,22,23,24,27)
InChIKeyYCDZOTWZVLKNJU-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.59
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19403463) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
PubChem CID19403463
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCCOc1ccccc1NC(=S)Nc1cc(C)n(Cc2ccccc2F)n1
InChIInChI=1S/C20H21FN4OS/c1-3-26-18-11-7-6-10-17(18)22-20(27)23-19-12-14(2)25(24-19)13-15-8-4-5-9-16(15)21/h4-12H,3,13H2,1-2H3,(H2,22,23,24,27)
InChIKeyYCDZOTWZVLKNJU-UHFFFAOYSA-N
XLogP4.59
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19403463) is 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is CCOc1ccccc1NC(=S)Nc1cc(C)n(Cc2ccccc2F)n1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The InChIKey is YCDZOTWZVLKNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-3-26-18-11-7-6-10-17(18)22-20(27)23-19-12-14(2)25(24-19)13-15-8-4-5-9-16(15)21/h4-12H,3,13H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 384.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19403463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).