methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate

C17H17FN4OS — CID 46262278

IUPACmethyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccco1)Nc1n[nH]c(C)c1-c1ccccc1F
InChIInChI=1S/C17H17FN4OS/c1-11-15(13-7-3-4-8-14(13)18)16(22-21-11)20-17(24-2)19-10-12-6-5-9-23-12/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyUXOWMJJDLGZFHJ-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.45
Rot. Bonds4

About methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate

methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate (PubChem CID 46262278) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate
PubChem CID46262278
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Namemethyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccco1)Nc1n[nH]c(C)c1-c1ccccc1F
InChIInChI=1S/C17H17FN4OS/c1-11-15(13-7-3-4-8-14(13)18)16(22-21-11)20-17(24-2)19-10-12-6-5-9-23-12/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyUXOWMJJDLGZFHJ-UHFFFAOYSA-N
XLogP4.45
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.45
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-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate (CID 46262278) is methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate is CS/C(=N\Cc1ccco1)Nc1n[nH]c(C)c1-c1ccccc1F.
What is the InChIKey of methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
The InChIKey is UXOWMJJDLGZFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-11-15(13-7-3-4-8-14(13)18)16(22-21-11)20-17(24-2)19-10-12-6-5-9-23-12/h3-9H,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate has a molecular weight of 344.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 46262278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).