methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate

C18H18N4OS — CID 46262289

IUPACmethyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate
SMILESCOc1ccccc1-c1cc(/N=C(/Nc2ccccc2)SC)n[nH]1
InChIInChI=1S/C18H18N4OS/c1-23-16-11-7-6-10-14(16)15-12-17(22-21-15)20-18(24-2)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,19,20,21,22)
InChIKeyMYEAFSPUBVZUSY-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.55
Rot. Bonds4

About methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate

methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate (PubChem CID 46262289) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate
PubChem CID46262289
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Namemethyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate
SMILESCOc1ccccc1-c1cc(/N=C(/Nc2ccccc2)SC)n[nH]1
InChIInChI=1S/C18H18N4OS/c1-23-16-11-7-6-10-14(16)15-12-17(22-21-15)20-18(24-2)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,19,20,21,22)
InChIKeyMYEAFSPUBVZUSY-UHFFFAOYSA-N
XLogP4.55
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.55
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate?
The IUPAC name of methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate (CID 46262289) is methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate.
What is the SMILES notation for methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate?
The canonical SMILES for methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate is COc1ccccc1-c1cc(/N=C(/Nc2ccccc2)SC)n[nH]1.
What is the InChIKey of methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate?
The InChIKey is MYEAFSPUBVZUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-23-16-11-7-6-10-14(16)15-12-17(22-21-15)20-18(24-2)19-13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,19,20,21,22).
What are the key properties of methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate?
methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate has a molecular weight of 338.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 46262289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).