4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde

C15H18N2S — CID 174447491

IUPAC4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde
SMILESCc1cccc2c1CCC2CC1=CNC(C=S)N1
InChIInChI=1S/C15H18N2S/c1-10-3-2-4-14-11(5-6-13(10)14)7-12-8-16-15(9-18)17-12/h2-4,8-9,11,15-17H,5-7H2,1H3
InChIKeyWIRBFTXMVADVEG-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.77
Rot. Bonds3

About 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde

4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde (PubChem CID 174447491) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde.

Molecular Properties

Compound Name4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde
PubChem CID174447491
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde
SMILESCc1cccc2c1CCC2CC1=CNC(C=S)N1
InChIInChI=1S/C15H18N2S/c1-10-3-2-4-14-11(5-6-13(10)14)7-12-8-16-15(9-18)17-12/h2-4,8-9,11,15-17H,5-7H2,1H3
InChIKeyWIRBFTXMVADVEG-UHFFFAOYSA-N
XLogP2.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
The IUPAC name of 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde (CID 174447491) is 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde.
What is the SMILES notation for 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
The canonical SMILES for 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde is Cc1cccc2c1CCC2CC1=CNC(C=S)N1.
What is the InChIKey of 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
The InChIKey is WIRBFTXMVADVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-10-3-2-4-14-11(5-6-13(10)14)7-12-8-16-15(9-18)17-12/h2-4,8-9,11,15-17H,5-7H2,1H3.
What are the key properties of 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde?
4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde has a molecular weight of 258.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2,3-dihydro-1H-inden-1-yl)methyl]-2,3-dihydro-1H-imidazole-2-carbothialdehyde is sourced from PubChem (CID 174447491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).