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

C17H22N4O2S — CID 45106416

IUPACmethyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate
SMILESCOc1ccccc1-c1cc(N/C(=N/CC2CCCO2)SC)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-22-15-8-4-3-7-13(15)14-10-16(21-20-14)19-17(24-2)18-11-12-6-5-9-23-12/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyLPSHZFPJCMPTMQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.40
Rot. Bonds5

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

methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate (PubChem CID 45106416) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate
PubChem CID45106416
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Namemethyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate
SMILESCOc1ccccc1-c1cc(N/C(=N/CC2CCCO2)SC)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-22-15-8-4-3-7-13(15)14-10-16(21-20-14)19-17(24-2)18-11-12-6-5-9-23-12/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyLPSHZFPJCMPTMQ-UHFFFAOYSA-N
XLogP3.40
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.40
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-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate (CID 45106416) is methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate is COc1ccccc1-c1cc(N/C(=N/CC2CCCO2)SC)n[nH]1.
What is the InChIKey of methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate?
The InChIKey is LPSHZFPJCMPTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-22-15-8-4-3-7-13(15)14-10-16(21-20-14)19-17(24-2)18-11-12-6-5-9-23-12/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate?
methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate has a molecular weight of 346.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N'-(oxolan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 45106416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).