ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde

C8H16N2OS — CID 143328329

IUPACethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
SMILESCC.CC.O=Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C4H4N2OS.2C2H6/c7-2-3-1-5-4(8)6-3;2*1-2/h1-2H,(H2,5,6,8);2*1-2H3
InChIKeyNGGNNIBXTKKEQT-UHFFFAOYSA-N
MW188.30 g/mol
LogP2.94
Rot. Bonds1

About ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde

ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde (PubChem CID 143328329) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde.

Molecular Properties

Compound Nameethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
PubChem CID143328329
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Nameethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
SMILESCC.CC.O=Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C4H4N2OS.2C2H6/c7-2-3-1-5-4(8)6-3;2*1-2/h1-2H,(H2,5,6,8);2*1-2H3
InChIKeyNGGNNIBXTKKEQT-UHFFFAOYSA-N
XLogP2.94
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
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
methanol;3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 145537547
3-Butyl-1,2-dihydroimidazole-5-carbaldehyde
CID 174479996
3-octyl-2-sulfanylidene-1H-imidazole-5-carbaldehyde
CID 21628929
3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82397704
3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82406555
3-propyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82412405

Frequently Asked Questions

What is the IUPAC name of ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
The IUPAC name of ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde (CID 143328329) is ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde.
What is the SMILES notation for ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
The canonical SMILES for ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde is CC.CC.O=Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
The InChIKey is NGGNNIBXTKKEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS.2C2H6/c7-2-3-1-5-4(8)6-3;2*1-2/h1-2H,(H2,5,6,8);2*1-2H3.
What are the key properties of ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde?
ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde has a molecular weight of 188.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde is sourced from PubChem (CID 143328329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).