5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione

C16H13ClN2OS — CID 115470063

IUPAC5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1C1CCOc2ccccc21
InChIInChI=1S/C16H13ClN2OS/c17-10-5-6-12-14(9-10)19(16(21)18-12)13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13H,7-8H2,(H,18,21)
InChIKeyUESPZNHQMQJXSB-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.72
Rot. Bonds1

About 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione

5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione (PubChem CID 115470063) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
PubChem CID115470063
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1C1CCOc2ccccc21
InChIInChI=1S/C16H13ClN2OS/c17-10-5-6-12-14(9-10)19(16(21)18-12)13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13H,7-8H2,(H,18,21)
InChIKeyUESPZNHQMQJXSB-UHFFFAOYSA-N
XLogP4.72
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.72
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 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione (CID 115470063) is 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1C1CCOc2ccccc21.
What is the InChIKey of 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
The InChIKey is UESPZNHQMQJXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-10-5-6-12-14(9-10)19(16(21)18-12)13-7-8-20-15-4-2-1-3-11(13)15/h1-6,9,13H,7-8H2,(H,18,21).
What are the key properties of 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione?
5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione has a molecular weight of 316.81 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).