3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde

C8H13N3OS — CID 82397704

IUPAC3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCN(C)CCn1c(C=O)c[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-10(2)3-4-11-7(6-12)5-9-8(11)13/h5-6H,3-4H2,1-2H3,(H,9,13)
InChIKeyPTPLVOLZSNDAOP-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.92
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde

3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 82397704) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID82397704
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESCN(C)CCn1c(C=O)c[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-10(2)3-4-11-7(6-12)5-9-8(11)13/h5-6H,3-4H2,1-2H3,(H,9,13)
InChIKeyPTPLVOLZSNDAOP-UHFFFAOYSA-N
XLogP0.92
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2,3-Dimethyl-1,2-dihydroimidazole-5-carbaldehyde
CID 88240919
3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 89014969
Ethane;2-sulfanylidene-1,3-dihydroimidazole-4-carbaldehyde
CID 143328329
methanol;3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 145537547
3-(2-methylpropyl)-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82406555
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
2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetaldehyde
CID 82416126
3-methyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
CID 82417973

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 82397704) is 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde is CN(C)CCn1c(C=O)c[nH]c1=S.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is PTPLVOLZSNDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-10(2)3-4-11-7(6-12)5-9-8(11)13/h5-6H,3-4H2,1-2H3,(H,9,13).
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 199.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 82397704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).