4,5-dihydro-1H-imidazole-2-carbothialdehyde

C4H6N2S — CID 18353265

IUPAC4,5-dihydro-1H-imidazole-2-carbothialdehyde
SMILESS=CC1=NCCN1
InChIInChI=1S/C4H6N2S/c7-3-4-5-1-2-6-4/h3H,1-2H2,(H,5,6)
InChIKeyFIHPFDWLYHUGQE-UHFFFAOYSA-N
MW114.17 g/mol
LogP-0.01
Rot. Bonds1

About 4,5-dihydro-1H-imidazole-2-carbothialdehyde

4,5-dihydro-1H-imidazole-2-carbothialdehyde (PubChem CID 18353265) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazole-2-carbothialdehyde.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazole-2-carbothialdehyde
PubChem CID18353265
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name4,5-dihydro-1H-imidazole-2-carbothialdehyde
SMILESS=CC1=NCCN1
InChIInChI=1S/C4H6N2S/c7-3-4-5-1-2-6-4/h3H,1-2H2,(H,5,6)
InChIKeyFIHPFDWLYHUGQE-UHFFFAOYSA-N
XLogP-0.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazole-2-carbothialdehyde?
The IUPAC name of 4,5-dihydro-1H-imidazole-2-carbothialdehyde (CID 18353265) is 4,5-dihydro-1H-imidazole-2-carbothialdehyde.
What is the SMILES notation for 4,5-dihydro-1H-imidazole-2-carbothialdehyde?
The canonical SMILES for 4,5-dihydro-1H-imidazole-2-carbothialdehyde is S=CC1=NCCN1.
What is the InChIKey of 4,5-dihydro-1H-imidazole-2-carbothialdehyde?
The InChIKey is FIHPFDWLYHUGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c7-3-4-5-1-2-6-4/h3H,1-2H2,(H,5,6).
What are the key properties of 4,5-dihydro-1H-imidazole-2-carbothialdehyde?
4,5-dihydro-1H-imidazole-2-carbothialdehyde has a molecular weight of 114.17 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazole-2-carbothialdehyde is sourced from PubChem (CID 18353265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).