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

C14H18N4OS — CID 45106413

IUPACmethyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCC/N=C(/Nc1cc(-c2ccccc2OC)[nH]n1)SC
InChIInChI=1S/C14H18N4OS/c1-4-15-14(20-3)16-13-9-11(17-18-13)10-7-5-6-8-12(10)19-2/h5-9H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyMAOODEMUXUHZPQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.24
Rot. Bonds4

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

methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (PubChem CID 45106413) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
PubChem CID45106413
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Namemethyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCC/N=C(/Nc1cc(-c2ccccc2OC)[nH]n1)SC
InChIInChI=1S/C14H18N4OS/c1-4-15-14(20-3)16-13-9-11(17-18-13)10-7-5-6-8-12(10)19-2/h5-9H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyMAOODEMUXUHZPQ-UHFFFAOYSA-N
XLogP3.24
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.24
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'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The IUPAC name of methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (CID 45106413) is methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The canonical SMILES for methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is CC/N=C(/Nc1cc(-c2ccccc2OC)[nH]n1)SC.
What is the InChIKey of methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The InChIKey is MAOODEMUXUHZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-4-15-14(20-3)16-13-9-11(17-18-13)10-7-5-6-8-12(10)19-2/h5-9H,4H2,1-3H3,(H2,15,16,17,18).
What are the key properties of methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-ethyl-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is sourced from PubChem (CID 45106413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).