1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione

C14H18N2S — CID 155936345

IUPAC1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione
SMILESCc1cccc(C)c1N1C(=S)CN2CCCC21
InChIInChI=1S/C14H18N2S/c1-10-5-3-6-11(2)14(10)16-12-7-4-8-15(12)9-13(16)17/h3,5-6,12H,4,7-9H2,1-2H3
InChIKeyDSGMFPJKMDFJAZ-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.87
Rot. Bonds1

About 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione

1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione (PubChem CID 155936345) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione
PubChem CID155936345
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione
SMILESCc1cccc(C)c1N1C(=S)CN2CCCC21
InChIInChI=1S/C14H18N2S/c1-10-5-3-6-11(2)14(10)16-12-7-4-8-15(12)9-13(16)17/h3,5-6,12H,4,7-9H2,1-2H3
InChIKeyDSGMFPJKMDFJAZ-UHFFFAOYSA-N
XLogP2.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione?
The IUPAC name of 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione (CID 155936345) is 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione is Cc1cccc(C)c1N1C(=S)CN2CCCC21.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione?
The InChIKey is DSGMFPJKMDFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10-5-3-6-11(2)14(10)16-12-7-4-8-15(12)9-13(16)17/h3,5-6,12H,4,7-9H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione?
1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione has a molecular weight of 246.38 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazole-2-thione is sourced from PubChem (CID 155936345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).