1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde

C6H8N2OS — CID 593497

IUPAC1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde
SMILESCn1cc(C=O)n(C)c1=S
InChIInChI=1S/C6H8N2OS/c1-7-3-5(4-9)8(2)6(7)10/h3-4H,1-2H3
InChIKeySGBRFVMVOMQSDL-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.91
Rot. Bonds1

About 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde

1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde (PubChem CID 593497) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde
PubChem CID593497
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde
SMILESCn1cc(C=O)n(C)c1=S
InChIInChI=1S/C6H8N2OS/c1-7-3-5(4-9)8(2)6(7)10/h3-4H,1-2H3
InChIKeySGBRFVMVOMQSDL-UHFFFAOYSA-N
XLogP0.91
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde (CID 593497) is 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde is Cn1cc(C=O)n(C)c1=S.
What is the InChIKey of 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde?
The InChIKey is SGBRFVMVOMQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-7-3-5(4-9)8(2)6(7)10/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde?
1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde has a molecular weight of 156.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-sulfanylideneimidazole-4-carbaldehyde is sourced from PubChem (CID 593497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).