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

C16H16N4OS — CID 45106411

IUPACmethyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate
SMILESCS/C(=N\Cc1ccco1)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C16H16N4OS/c1-22-16(17-11-13-8-5-9-21-13)18-15-10-14(19-20-15)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyLAVQJXNERBTQSH-UHFFFAOYSA-N
MW312.40 g/mol
LogP4.00
Rot. Bonds4

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

methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate (PubChem CID 45106411) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate
PubChem CID45106411
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Namemethyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate
SMILESCS/C(=N\Cc1ccco1)Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C16H16N4OS/c1-22-16(17-11-13-8-5-9-21-13)18-15-10-14(19-20-15)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyLAVQJXNERBTQSH-UHFFFAOYSA-N
XLogP4.00
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 54.00
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'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate?
The IUPAC name of methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate (CID 45106411) is methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate.
What is the SMILES notation for methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate?
The canonical SMILES for methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate is CS/C(=N\Cc1ccco1)Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate?
The InChIKey is LAVQJXNERBTQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-22-16(17-11-13-8-5-9-21-13)18-15-10-14(19-20-15)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,17,18,19,20).
What are the key properties of methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate?
methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate has a molecular weight of 312.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(furan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-3-yl)carbamimidothioate is sourced from PubChem (CID 45106411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).