3-methyl-2-sulfanylideneimidazole-1-carbaldehyde

C5H6N2OS — CID 91211974

IUPAC3-methyl-2-sulfanylideneimidazole-1-carbaldehyde
SMILESCn1ccn(C=O)c1=S
InChIInChI=1S/C5H6N2OS/c1-6-2-3-7(4-8)5(6)9/h2-4H,1H3
InChIKeyYGLLHLIVQLBZDS-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.59
Rot. Bonds1

About 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde

3-methyl-2-sulfanylideneimidazole-1-carbaldehyde (PubChem CID 91211974) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-sulfanylideneimidazole-1-carbaldehyde
PubChem CID91211974
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name3-methyl-2-sulfanylideneimidazole-1-carbaldehyde
SMILESCn1ccn(C=O)c1=S
InChIInChI=1S/C5H6N2OS/c1-6-2-3-7(4-8)5(6)9/h2-4H,1H3
InChIKeyYGLLHLIVQLBZDS-UHFFFAOYSA-N
XLogP0.59
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.59
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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Related Compounds

methyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate
CID 25149636
1-Methyl-3-[(3-methyl-2-sulfanylideneimidazol-1-yl)methyl]imidazol-2-one
CID 101965874
3-methyl-2H-imidazole-1-carbaldehyde
CID 57170658
2-sulfanylidene-1H-imidazole-3-carbaldehyde
CID 67806423
N,N,3-trimethyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxamide
CID 171986018

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde?
The IUPAC name of 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde (CID 91211974) is 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde.
What is the SMILES notation for 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde?
The canonical SMILES for 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde is Cn1ccn(C=O)c1=S.
What is the InChIKey of 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde?
The InChIKey is YGLLHLIVQLBZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-6-2-3-7(4-8)5(6)9/h2-4H,1H3.
What are the key properties of 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde?
3-methyl-2-sulfanylideneimidazole-1-carbaldehyde has a molecular weight of 142.18 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylideneimidazole-1-carbaldehyde is sourced from PubChem (CID 91211974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).