[2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate

C22H22N4OS — CID 139219033

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(/Nc1cc(C)[nH]n1)SCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N4OS/c1-3-13-23-22(24-21-14-16(2)25-26-21)28-15-20(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h3-12,14H,1,13,15H2,2H3,(H2,23,24,25,26)
InChIKeyCCRJBEDFFMLXIQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.96
Rot. Bonds7

About [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate

[2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate (PubChem CID 139219033) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate
PubChem CID139219033
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate
SMILESC=CC/N=C(/Nc1cc(C)[nH]n1)SCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N4OS/c1-3-13-23-22(24-21-14-16(2)25-26-21)28-15-20(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h3-12,14H,1,13,15H2,2H3,(H2,23,24,25,26)
InChIKeyCCRJBEDFFMLXIQ-UHFFFAOYSA-N
XLogP4.96
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate (CID 139219033) is [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate is C=CC/N=C(/Nc1cc(C)[nH]n1)SCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate?
The InChIKey is CCRJBEDFFMLXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-3-13-23-22(24-21-14-16(2)25-26-21)28-15-20(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h3-12,14H,1,13,15H2,2H3,(H2,23,24,25,26).
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate?
[2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate has a molecular weight of 390.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] N-(5-methyl-1H-pyrazol-3-yl)-N'-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 139219033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).