3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione

C14H14N2S2 — CID 61474428

IUPAC3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1ccsc1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H14N2S2/c1-10(8-11-6-7-18-9-11)16-13-5-3-2-4-12(13)15-14(16)17/h2-7,9-10H,8H2,1H3,(H,15,17)
InChIKeyVCTXDIFREZHDBI-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.56
Rot. Bonds3

About 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione

3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 61474428) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID61474428
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC Name3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1ccsc1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H14N2S2/c1-10(8-11-6-7-18-9-11)16-13-5-3-2-4-12(13)15-14(16)17/h2-7,9-10H,8H2,1H3,(H,15,17)
InChIKeyVCTXDIFREZHDBI-UHFFFAOYSA-N
XLogP4.56
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-thiophen-3-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 61474669
4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
CID 63546403
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545861
3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide
CID 106346248
zinc 3-methyl-1H-benzimidazole-2-thione
CID 18320450
2-(chloromethyl)-4-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 61477649
3-[1-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 114286375
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(2-fluoropropyl)thiophene
CID 74766003
3-[(2S)-2,3-dimethylbutyl]thiophene
CID 130210876
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
CID 706179
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577

Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 61474428) is 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(Cc1ccsc1)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is VCTXDIFREZHDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c1-10(8-11-6-7-18-9-11)16-13-5-3-2-4-12(13)15-14(16)17/h2-7,9-10H,8H2,1H3,(H,15,17).
What are the key properties of 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione?
3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 274.41 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-3-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 61474428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).