3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde

C8H10N2OS — CID 82407678

IUPAC3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCc1[nH]c(=S)n(C2CC2)c1C=O
InChIInChI=1S/C8H10N2OS/c1-5-7(4-11)10(6-2-3-6)8(12)9-5/h4,6H,2-3H2,1H3,(H,9,12)
InChIKeyHSGVBJWNCKPFAU-UHFFFAOYSA-N
MW182.25 g/mol
LogP2.00
Rot. Bonds2

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

3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82407678) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82407678
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCc1[nH]c(=S)n(C2CC2)c1C=O
InChIInChI=1S/C8H10N2OS/c1-5-7(4-11)10(6-2-3-6)8(12)9-5/h4,6H,2-3H2,1H3,(H,9,12)
InChIKeyHSGVBJWNCKPFAU-UHFFFAOYSA-N
XLogP2.00
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 52.00
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-3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82406528
2-(4,5-dimethyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82412403

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82407678) is 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is Cc1[nH]c(=S)n(C2CC2)c1C=O.
What is the InChIKey of 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is HSGVBJWNCKPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-5-7(4-11)10(6-2-3-6)8(12)9-5/h4,6H,2-3H2,1H3,(H,9,12).
What are the key properties of 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 182.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82407678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).