acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione

C17H13ClN2O2S — CID 173067513

IUPACacetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione
SMILESCC(=O)O.S=c1[nH]c2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C15H9ClN2S.C2H4O2/c16-12-9-14-13(17-15(19)18-14)8-11(12)7-6-10-4-2-1-3-5-10;1-2(3)4/h1-5,8-9H,(H2,17,18,19);1H3,(H,3,4)
InChIKeyJBBPVBGXWHOFOE-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.37
Rot. Bonds

About acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione

acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 173067513) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Nameacetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione
PubChem CID173067513
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Nameacetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione
SMILESCC(=O)O.S=c1[nH]c2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C15H9ClN2S.C2H4O2/c16-12-9-14-13(17-15(19)18-14)8-11(12)7-6-10-4-2-1-3-5-10;1-2(3)4/h1-5,8-9H,(H2,17,18,19);1H3,(H,3,4)
InChIKeyJBBPVBGXWHOFOE-UHFFFAOYSA-N
XLogP4.37
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione (CID 173067513) is acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione is CC(=O)O.S=c1[nH]c2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1.
What is the InChIKey of acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is JBBPVBGXWHOFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S.C2H4O2/c16-12-9-14-13(17-15(19)18-14)8-11(12)7-6-10-4-2-1-3-5-10;1-2(3)4/h1-5,8-9H,(H2,17,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione?
acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 344.82 g/mol, XLogP of 4.37, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 173067513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).