3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde

C7H10N2OS — CID 82412405

IUPAC3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCCCn1c(C=O)c[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-2-3-9-6(5-10)4-8-7(9)11/h4-5H,2-3H2,1H3,(H,8,11)
InChIKeyZUDUJSYNMLOBSK-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.77
Rot. Bonds3

About 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde

3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82412405) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82412405
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCCCn1c(C=O)c[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-2-3-9-6(5-10)4-8-7(9)11/h4-5H,2-3H2,1H3,(H,8,11)
InChIKeyZUDUJSYNMLOBSK-UHFFFAOYSA-N
XLogP1.77
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.77
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

4-Formyl-1,3-dimethyl-1,3(2H)-dihydroimidazole-2-thione
CID 593497
AC1Nswv9
CID 5371640
3-butyl-2-sulfanylidene-1H-imidazole-5-carbaldehyde
CID 21628928
2,3-Dimethyl-1,2-dihydroimidazole-5-carbaldehyde
CID 88240919
2,2-Dimethyl-1,3-dihydroimidazole-4-carbaldehyde
CID 88970928
2-methyl-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 88971063
3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 89014969
3-Ethyl-2-propyl-1,2-dihydroimidazole-5-carbaldehyde
CID 142634875
3-Methyl-1,2-dihydroimidazole-4-carbaldehyde
CID 143200931
Ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
CID 143328329
methanol;3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 145537547
3-Butyl-1,2-dihydroimidazole-5-carbaldehyde
CID 174479996

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82412405) is 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is CCCn1c(C=O)c[nH]c1=S.
What is the InChIKey of 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is ZUDUJSYNMLOBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-2-3-9-6(5-10)4-8-7(9)11/h4-5H,2-3H2,1H3,(H,8,11).
What are the key properties of 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 170.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82412405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).