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

C14H13ClN2S2 — CID 104836476

IUPAC7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1cccs1)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C14H13ClN2S2/c1-9(8-10-4-3-7-19-10)17-12-6-2-5-11(15)13(12)16-14(17)18/h2-7,9H,8H2,1H3,(H,16,18)
InChIKeyDIXHHEICGQYTGN-UHFFFAOYSA-N
MW308.86 g/mol
LogP5.22
Rot. Bonds3

About 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione

7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 104836476) has the molecular formula C14H13ClN2S2 and a molecular weight of 308.86 g/mol. Its IUPAC name is 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID104836476
Molecular FormulaC14H13ClN2S2
Molecular Weight308.86 g/mol
Exact Mass308.02
IUPAC Name7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1cccs1)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C14H13ClN2S2/c1-9(8-10-4-3-7-19-10)17-12-6-2-5-11(15)13(12)16-14(17)18/h2-7,9H,8H2,1H3,(H,16,18)
InChIKeyDIXHHEICGQYTGN-UHFFFAOYSA-N
XLogP5.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.86
LogP ≤ 55.22
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

7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836339
1-methyl-3-propyl-6-(1-thiophen-2-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282687
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714
4-chloro-2-(2-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 104838120
2,5-dimethyl-1-(1-thiophen-2-ylpropan-2-yl)pyrrole
CID 60723209
4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione
CID 81335805
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718438

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 104836476) is 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(Cc1cccs1)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is DIXHHEICGQYTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S2/c1-9(8-10-4-3-7-19-10)17-12-6-2-5-11(15)13(12)16-14(17)18/h2-7,9H,8H2,1H3,(H,16,18).
What are the key properties of 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione?
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 308.86 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).