3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde

C8H12N2OS — CID 82406555

IUPAC3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCC(C)Cn1c(C=O)c[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-6(2)4-10-7(5-11)3-9-8(10)12/h3,5-6H,4H2,1-2H3,(H,9,12)
InChIKeyVKHPXZVXJLEMCC-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.01
Rot. Bonds3

About 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde

3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82406555) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82406555
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCC(C)Cn1c(C=O)c[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-6(2)4-10-7(5-11)3-9-8(10)12/h3,5-6H,4H2,1-2H3,(H,9,12)
InChIKeyVKHPXZVXJLEMCC-UHFFFAOYSA-N
XLogP2.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.01
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

AC1Nswv9
CID 5371640
3-butyl-2-sulfanylidene-1H-imidazole-5-carbaldehyde
CID 21628928
Ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
CID 143328329
methanol;3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 145537547
3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82397704
3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82412405
3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82412406
2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82416125
3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82417973

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82406555) is 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde is CC(C)Cn1c(C=O)c[nH]c1=S.
What is the InChIKey of 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is VKHPXZVXJLEMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-6(2)4-10-7(5-11)3-9-8(10)12/h3,5-6H,4H2,1-2H3,(H,9,12).
What are the key properties of 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 184.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82406555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).