5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde

C5H6N2OS — CID 24838977

IUPAC5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
SMILESCc1[nH]c(=S)[nH]c1C=O
InChIInChI=1S/C5H6N2OS/c1-3-4(2-8)7-5(9)6-3/h2H,1H3,(H2,6,7,9)
InChIKeyXYSWAIBGBOZMSN-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.19
Rot. Bonds1

About 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde

5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde (PubChem CID 24838977) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
PubChem CID24838977
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
SMILESCc1[nH]c(=S)[nH]c1C=O
InChIInChI=1S/C5H6N2OS/c1-3-4(2-8)7-5(9)6-3/h2H,1H3,(H2,6,7,9)
InChIKeyXYSWAIBGBOZMSN-UHFFFAOYSA-N
XLogP1.19
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Amino-1-oxobut-2-en-2-yl)thiourea
CID 173839128
5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82406528

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
The IUPAC name of 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde (CID 24838977) is 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde is Cc1[nH]c(=S)[nH]c1C=O.
What is the InChIKey of 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
The InChIKey is XYSWAIBGBOZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-3-4(2-8)7-5(9)6-3/h2H,1H3,(H2,6,7,9).
What are the key properties of 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde has a molecular weight of 142.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde is sourced from PubChem (CID 24838977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).