5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde

C8H12N2OS — CID 82406528

IUPAC5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCc1[nH]c(=S)n(C(C)C)c1C=O
InChIInChI=1S/C8H12N2OS/c1-5(2)10-7(4-11)6(3)9-8(10)12/h4-5H,1-3H3,(H,9,12)
InChIKeyHJJUSMXESCPUDG-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.25
Rot. Bonds2

About 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde

5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82406528) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82406528
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCc1[nH]c(=S)n(C(C)C)c1C=O
InChIInChI=1S/C8H12N2OS/c1-5(2)10-7(4-11)6(3)9-8(10)12/h4-5H,1-3H3,(H,9,12)
InChIKeyHJJUSMXESCPUDG-UHFFFAOYSA-N
XLogP2.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
CID 24838977
3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82407678
2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82412403

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82406528) is 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is Cc1[nH]c(=S)n(C(C)C)c1C=O.
What is the InChIKey of 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is HJJUSMXESCPUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-5(2)10-7(4-11)6(3)9-8(10)12/h4-5H,1-3H3,(H,9,12).
What are the key properties of 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 184.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82406528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).