7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

C14H18N2OS2 — CID 106431358

IUPAC7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2c(OCC)cccc21
InChIInChI=1S/C14H18N2OS2/c1-3-9-19-10-8-16-11-6-5-7-12(17-4-2)13(11)15-14(16)18/h3,5-7H,1,4,8-10H2,2H3,(H,15,18)
InChIKeySSUHUMNUDGFJNP-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.02
Rot. Bonds7

About 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (PubChem CID 106431358) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
PubChem CID106431358
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC Name7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2c(OCC)cccc21
InChIInChI=1S/C14H18N2OS2/c1-3-9-19-10-8-16-11-6-5-7-12(17-4-2)13(11)15-14(16)18/h3,5-7H,1,4,8-10H2,2H3,(H,15,18)
InChIKeySSUHUMNUDGFJNP-UHFFFAOYSA-N
XLogP4.02
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113465801
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
CID 106405729
7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
CID 113393003
3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione
CID 104828957
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
CID 103462820
5-bromo-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431374
5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431360

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (CID 106431358) is 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is C=CCSCCn1c(=S)[nH]c2c(OCC)cccc21.
What is the InChIKey of 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The InChIKey is SSUHUMNUDGFJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-3-9-19-10-8-16-11-6-5-7-12(17-4-2)13(11)15-14(16)18/h3,5-7H,1,4,8-10H2,2H3,(H,15,18).
What are the key properties of 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione has a molecular weight of 294.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106431358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).