2-methanidylidenethiophen-1-ium

C5H4S — CID 59909649

IUPAC2-methanidylidenethiophen-1-ium
SMILES[H]/[C-]=C1/C=CC=[S+]1
InChIInChI=1S/C5H4S/c1-5-3-2-4-6-5/h1-4H
InChIKeyVBCUWWLWFLIEID-UHFFFAOYSA-N
MW96.15 g/mol
LogP0.76
Rot. Bonds

About 2-methanidylidenethiophen-1-ium

2-methanidylidenethiophen-1-ium (PubChem CID 59909649) has the molecular formula C5H4S and a molecular weight of 96.15 g/mol. Its IUPAC name is 2-methanidylidenethiophen-1-ium.

Molecular Properties

Compound Name2-methanidylidenethiophen-1-ium
PubChem CID59909649
Molecular FormulaC5H4S
Molecular Weight96.15 g/mol
Exact Mass96.00
IUPAC Name2-methanidylidenethiophen-1-ium
SMILES[H]/[C-]=C1/C=CC=[S+]1
InChIInChI=1S/C5H4S/c1-5-3-2-4-6-5/h1-4H
InChIKeyVBCUWWLWFLIEID-UHFFFAOYSA-N
XLogP0.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.15
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanidylidenethiophen-1-ium?
The IUPAC name of 2-methanidylidenethiophen-1-ium (CID 59909649) is 2-methanidylidenethiophen-1-ium.
What is the SMILES notation for 2-methanidylidenethiophen-1-ium?
The canonical SMILES for 2-methanidylidenethiophen-1-ium is [H]/[C-]=C1/C=CC=[S+]1.
What is the InChIKey of 2-methanidylidenethiophen-1-ium?
The InChIKey is VBCUWWLWFLIEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4S/c1-5-3-2-4-6-5/h1-4H.
What are the key properties of 2-methanidylidenethiophen-1-ium?
2-methanidylidenethiophen-1-ium has a molecular weight of 96.15 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanidylidenethiophen-1-ium is sourced from PubChem (CID 59909649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).