3-benzyl-7-chloro-1H-benzimidazole-2-thione

C14H11ClN2S — CID 104836133

IUPAC3-benzyl-7-chloro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1ccccc1
InChIInChI=1S/C14H11ClN2S/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)
InChIKeyYUSXLAUKAHLGFD-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.40
Rot. Bonds2

About 3-benzyl-7-chloro-1H-benzimidazole-2-thione

3-benzyl-7-chloro-1H-benzimidazole-2-thione (PubChem CID 104836133) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 3-benzyl-7-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-7-chloro-1H-benzimidazole-2-thione
PubChem CID104836133
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name3-benzyl-7-chloro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1ccccc1
InChIInChI=1S/C14H11ClN2S/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)
InChIKeyYUSXLAUKAHLGFD-UHFFFAOYSA-N
XLogP4.40
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836506
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 104836587
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117206660

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-benzyl-7-chloro-1H-benzimidazole-2-thione (CID 104836133) is 3-benzyl-7-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-benzyl-7-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-benzyl-7-chloro-1H-benzimidazole-2-thione is S=c1[nH]c2c(Cl)cccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-chloro-1H-benzimidazole-2-thione?
The InChIKey is YUSXLAUKAHLGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18).
What are the key properties of 3-benzyl-7-chloro-1H-benzimidazole-2-thione?
3-benzyl-7-chloro-1H-benzimidazole-2-thione has a molecular weight of 274.78 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).