1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione

C13H16N2S3 — CID 169074234

IUPAC1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCCCCn1c(S)c(S)n(-c2ccccc2)c1=S
InChIInChI=1S/C13H16N2S3/c1-2-3-9-14-11(16)12(17)15(13(14)18)10-7-5-4-6-8-10/h4-8,16-17H,2-3,9H2,1H3
InChIKeyRUVPJKHNXLHCPS-UHFFFAOYSA-N
MW296.49 g/mol
LogP4.39
Rot. Bonds4

About 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione

1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione (PubChem CID 169074234) has the molecular formula C13H16N2S3 and a molecular weight of 296.49 g/mol. Its IUPAC name is 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione.

Molecular Properties

Compound Name1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione
PubChem CID169074234
Molecular FormulaC13H16N2S3
Molecular Weight296.49 g/mol
Exact Mass296.05
IUPAC Name1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione
SMILESCCCCn1c(S)c(S)n(-c2ccccc2)c1=S
InChIInChI=1S/C13H16N2S3/c1-2-3-9-14-11(16)12(17)15(13(14)18)10-7-5-4-6-8-10/h4-8,16-17H,2-3,9H2,1H3
InChIKeyRUVPJKHNXLHCPS-UHFFFAOYSA-N
XLogP4.39
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.49
LogP ≤ 54.39
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

3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
CID 3470648
1-ethyl-3-phenyl-2-sulfanylidenequinazolin-4-one
CID 14043337
sodium;1-heptyl-3,4,5-triphenylimidazol-2-one;hydride
CID 173291482
1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 91733938
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
1-[(4-methylpiperazin-1-yl)methyl]-3-phenylbenzimidazole-2-thione
CID 2361941
3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
CID 7551758
1,3-bis(4-ethenylphenyl)-4,5-bis(sulfanyl)imidazole-2-thione
CID 169074226
5-(benzenesulfonyl)-1-butyl-3-phenylpyrimidine-2,4-dione
CID 51699825
2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol
CID 110184824
dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one
CID 70278239
benzene;9-octylcarbazole
CID 175067369

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione?
The IUPAC name of 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione (CID 169074234) is 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione.
What is the SMILES notation for 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione?
The canonical SMILES for 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione is CCCCn1c(S)c(S)n(-c2ccccc2)c1=S.
What is the InChIKey of 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione?
The InChIKey is RUVPJKHNXLHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S3/c1-2-3-9-14-11(16)12(17)15(13(14)18)10-7-5-4-6-8-10/h4-8,16-17H,2-3,9H2,1H3.
What are the key properties of 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione?
1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione has a molecular weight of 296.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione is sourced from PubChem (CID 169074234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).