1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione

C23H28N2S3 — CID 140616806

IUPAC1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)Cc1cccc(-n2c(S)c(S)n(-c3cccc(C(C)(C)C)c3)c2=S)c1
InChIInChI=1S/C23H28N2S3/c1-15(2)12-16-8-6-10-18(13-16)24-20(26)21(27)25(22(24)28)19-11-7-9-17(14-19)23(3,4)5/h6-11,13-15,26-27H,12H2,1-5H3
InChIKeyHDEXXBCPKIGVFX-UHFFFAOYSA-N
MW428.69 g/mol
LogP7.07
Rot. Bonds4

About 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione

1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 140616806) has the molecular formula C23H28N2S3 and a molecular weight of 428.69 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID140616806
Molecular FormulaC23H28N2S3
Molecular Weight428.69 g/mol
Exact Mass428.14
IUPAC Name1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCC(C)Cc1cccc(-n2c(S)c(S)n(-c3cccc(C(C)(C)C)c3)c2=S)c1
InChIInChI=1S/C23H28N2S3/c1-15(2)12-16-8-6-10-18(13-16)24-20(26)21(27)25(22(24)28)19-11-7-9-17(14-19)23(3,4)5/h6-11,13-15,26-27H,12H2,1-5H3
InChIKeyHDEXXBCPKIGVFX-UHFFFAOYSA-N
XLogP7.07
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene
CID 163429812
1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 158479987
1-[3-(2-methylpropyl)phenyl]pyrrole
CID 59353148
1-amino-2-[3-(2-methylpropyl)phenyl]propan-2-ol
CID 116542792
2-[3-(2-methylpropyl)phenyl]-1-phenylpropan-2-amine
CID 116542994
3-(3-tert-butylphenyl)-2-methylpropan-1-ol
CID 53466403
2-[3-(2-methylpropyl)phenyl]butan-2-ol
CID 116542302
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
2-[3-(2-methylpropyl)phenyl]-1-phenylpropan-2-ol
CID 116542343
1-(3,5-dimethylphenyl)-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116542789
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]ethanol
CID 105425775

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione (CID 140616806) is 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione is CC(C)Cc1cccc(-n2c(S)c(S)n(-c3cccc(C(C)(C)C)c3)c2=S)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is HDEXXBCPKIGVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S3/c1-15(2)12-16-8-6-10-18(13-16)24-20(26)21(27)25(22(24)28)19-11-7-9-17(14-19)23(3,4)5/h6-11,13-15,26-27H,12H2,1-5H3.
What are the key properties of 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione?
1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 428.69 g/mol, XLogP of 7.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 140616806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).