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

C17H18N4O2S — CID 6485159

IUPACmethyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCOc1cccc(-c2cc(N/C(=N/Cc3ccco3)SC)n[nH]2)c1
InChIInChI=1S/C17H18N4O2S/c1-22-13-6-3-5-12(9-13)15-10-16(21-20-15)19-17(24-2)18-11-14-7-4-8-23-14/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyAOHRNYWBBACYMF-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.01
Rot. Bonds5

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

methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (PubChem CID 6485159) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
PubChem CID6485159
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCOc1cccc(-c2cc(N/C(=N/Cc3ccco3)SC)n[nH]2)c1
InChIInChI=1S/C17H18N4O2S/c1-22-13-6-3-5-12(9-13)15-10-16(21-20-15)19-17(24-2)18-11-14-7-4-8-23-14/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyAOHRNYWBBACYMF-UHFFFAOYSA-N
XLogP4.01
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The IUPAC name of methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (CID 6485159) is methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The canonical SMILES for methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is COc1cccc(-c2cc(N/C(=N/Cc3ccco3)SC)n[nH]2)c1.
What is the InChIKey of methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The InChIKey is AOHRNYWBBACYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-13-6-3-5-12(9-13)15-10-16(21-20-15)19-17(24-2)18-11-14-7-4-8-23-14/h3-10H,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate has a molecular weight of 342.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(furan-2-ylmethyl)-N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is sourced from PubChem (CID 6485159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).