4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione

C13H14N2S — CID 59804251

IUPAC4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione
SMILESC[C@@H]1c2ccccc2CC1c1c[nH]c(=S)[nH]1
InChIInChI=1S/C13H14N2S/c1-8-10-5-3-2-4-9(10)6-11(8)12-7-14-13(16)15-12/h2-5,7-8,11H,6H2,1H3,(H2,14,15,16)/t8-,11?/m1/s1
InChIKeyVRZWYPNQEVOAGP-RZZZFEHKSA-N
MW230.34 g/mol
LogP3.52
Rot. Bonds1

About 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione

4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione (PubChem CID 59804251) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione
PubChem CID59804251
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione
SMILESC[C@@H]1c2ccccc2CC1c1c[nH]c(=S)[nH]1
InChIInChI=1S/C13H14N2S/c1-8-10-5-3-2-4-9(10)6-11(8)12-7-14-13(16)15-12/h2-5,7-8,11H,6H2,1H3,(H2,14,15,16)/t8-,11?/m1/s1
InChIKeyVRZWYPNQEVOAGP-RZZZFEHKSA-N
XLogP3.52
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione (CID 59804251) is 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione is C[C@@H]1c2ccccc2CC1c1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione?
The InChIKey is VRZWYPNQEVOAGP-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H14N2S/c1-8-10-5-3-2-4-9(10)6-11(8)12-7-14-13(16)15-12/h2-5,7-8,11H,6H2,1H3,(H2,14,15,16)/t8-,11?/m1/s1.
What are the key properties of 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione?
4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione has a molecular weight of 230.34 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-methyl-2,3-dihydro-1H-inden-2-yl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 59804251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).