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

C7H10N2OS — CID 82412406

IUPAC3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCC(C)n1c(C=O)c[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-5(2)9-6(4-10)3-8-7(9)11/h3-5H,1-2H3,(H,8,11)
InChIKeyZFCKWVOGPCVNQI-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.94
Rot. Bonds2

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

3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82412406) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82412406
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCC(C)n1c(C=O)c[nH]c1=S
InChIInChI=1S/C7H10N2OS/c1-5(2)9-6(4-10)3-8-7(9)11/h3-5H,1-2H3,(H,8,11)
InChIKeyZFCKWVOGPCVNQI-UHFFFAOYSA-N
XLogP1.94
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.94
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'}

Analyze 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82406555

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82412406) is 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is CC(C)n1c(C=O)c[nH]c1=S.
What is the InChIKey of 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is ZFCKWVOGPCVNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-5(2)9-6(4-10)3-8-7(9)11/h3-5H,1-2H3,(H,8,11).
What are the key properties of 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 170.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82412406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).