5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione

C16H13ClN2S — CID 115470021

IUPAC5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1C1CC1c1ccccc1
InChIInChI=1S/C16H13ClN2S/c17-11-6-7-13-15(8-11)19(16(20)18-13)14-9-12(14)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,20)
InChIKeyJALULBMEQUAZHH-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.08
Rot. Bonds2

About 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione

5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione (PubChem CID 115470021) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione
PubChem CID115470021
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1C1CC1c1ccccc1
InChIInChI=1S/C16H13ClN2S/c17-11-6-7-13-15(8-11)19(16(20)18-13)14-9-12(14)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,20)
InChIKeyJALULBMEQUAZHH-UHFFFAOYSA-N
XLogP5.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.81
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione (CID 115470021) is 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1C1CC1c1ccccc1.
What is the InChIKey of 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione?
The InChIKey is JALULBMEQUAZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-11-6-7-13-15(8-11)19(16(20)18-13)14-9-12(14)10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,20).
What are the key properties of 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione?
5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione has a molecular weight of 300.81 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).