2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol

C18H26N2S3 — CID 110184824

IUPAC2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol
SMILESCCCCn1c(C(CSC)CSC)nc(S)c1-c1ccccc1
InChIInChI=1S/C18H26N2S3/c1-4-5-11-20-16(14-9-7-6-8-10-14)18(21)19-17(20)15(12-22-2)13-23-3/h6-10,15,21H,4-5,11-13H2,1-3H3
InChIKeyMXCQAZPYICRDRD-UHFFFAOYSA-N
MW366.62 g/mol
LogP5.45
Rot. Bonds9

About 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol

2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol (PubChem CID 110184824) has the molecular formula C18H26N2S3 and a molecular weight of 366.62 g/mol. Its IUPAC name is 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol.

Molecular Properties

Compound Name2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol
PubChem CID110184824
Molecular FormulaC18H26N2S3
Molecular Weight366.62 g/mol
Exact Mass366.13
IUPAC Name2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol
SMILESCCCCn1c(C(CSC)CSC)nc(S)c1-c1ccccc1
InChIInChI=1S/C18H26N2S3/c1-4-5-11-20-16(14-9-7-6-8-10-14)18(21)19-17(20)15(12-22-2)13-23-3/h6-10,15,21H,4-5,11-13H2,1-3H3
InChIKeyMXCQAZPYICRDRD-UHFFFAOYSA-N
XLogP5.45
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid
CID 110179896
1-butyl-4,5-dimethyl-2-phenylimidazole
CID 122623668
1-butyl-2-[1-(1-butylbenzimidazol-2-yl)butyl]benzimidazole
CID 101260842
1-butyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 18878314
2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol
CID 110192207
3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
CID 3470648
1-butyl-3-phenyl-4,5-bis(sulfanyl)imidazole-2-thione
CID 169074234
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-butyl-2-phenylimidazole-4-carboxylic acid
CID 142669495
1-butyl-2-phenyl-5-(trifluoromethyl)imidazole
CID 175241563
1-butyl-6-phenylpyrimidin-2-one
CID 102529038
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol?
The IUPAC name of 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol (CID 110184824) is 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol.
What is the SMILES notation for 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol?
The canonical SMILES for 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol is CCCCn1c(C(CSC)CSC)nc(S)c1-c1ccccc1.
What is the InChIKey of 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol?
The InChIKey is MXCQAZPYICRDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S3/c1-4-5-11-20-16(14-9-7-6-8-10-14)18(21)19-17(20)15(12-22-2)13-23-3/h6-10,15,21H,4-5,11-13H2,1-3H3.
What are the key properties of 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol?
2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol has a molecular weight of 366.62 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol is sourced from PubChem (CID 110184824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).