6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione

C13H16N2S2 — CID 80585764

IUPAC6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC1CCCS1
InChIInChI=1S/C13H16N2S2/c1-9-4-5-12-11(7-9)14-13(16)15(12)8-10-3-2-6-17-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyVYMLZZBQVHEIMB-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.90
Rot. Bonds2

About 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione

6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 80585764) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID80585764
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CC1CCCS1
InChIInChI=1S/C13H16N2S2/c1-9-4-5-12-11(7-9)14-13(16)15(12)8-10-3-2-6-17-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16)
InChIKeyVYMLZZBQVHEIMB-UHFFFAOYSA-N
XLogP3.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione (CID 80585764) is 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2CC1CCCS1.
What is the InChIKey of 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is VYMLZZBQVHEIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-9-4-5-12-11(7-9)14-13(16)15(12)8-10-3-2-6-17-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,16).
What are the key properties of 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 264.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 80585764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).