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

C5H6N2OS — CID 82417973

IUPAC3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCn1c(C=O)c[nH]c1=S
InChIInChI=1S/C5H6N2OS/c1-7-4(3-8)2-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyHKWIGKPKTZSPKW-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.90
Rot. Bonds1

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

3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82417973) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82417973
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCn1c(C=O)c[nH]c1=S
InChIInChI=1S/C5H6N2OS/c1-7-4(3-8)2-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyHKWIGKPKTZSPKW-UHFFFAOYSA-N
XLogP0.90
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.90
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
3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 89014969
2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 139752034
(4-Formyl-1,2-dihydroimidazol-3-yl)thallium
CID 142119212
1,3-Dimethyl-2-(sulfanylidenemethylidene)imidazole-4-carbaldehyde
CID 142201674
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-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82397704

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82417973) is 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is Cn1c(C=O)c[nH]c1=S.
What is the InChIKey of 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is HKWIGKPKTZSPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-7-4(3-8)2-6-5(7)9/h2-3H,1H3,(H,6,9).
What are the key properties of 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 142.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82417973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).