5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione

C19H13ClN2S — CID 86762103

IUPAC5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C19H13ClN2S/c20-16-11-18-17(21-19(23)22-18)10-15(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,21,22,23)
InChIKeyPPPCXNGLMATOPN-UHFFFAOYSA-N
MW336.85 g/mol
LogP6.21
Rot. Bonds2

About 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione

5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 86762103) has the molecular formula C19H13ClN2S and a molecular weight of 336.85 g/mol. Its IUPAC name is 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione
PubChem CID86762103
Molecular FormulaC19H13ClN2S
Molecular Weight336.85 g/mol
Exact Mass336.05
IUPAC Name5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C19H13ClN2S/c20-16-11-18-17(21-19(23)22-18)10-15(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,21,22,23)
InChIKeyPPPCXNGLMATOPN-UHFFFAOYSA-N
XLogP6.21
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.85
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione (CID 86762103) is 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)cc2[nH]1.
What is the InChIKey of 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is PPPCXNGLMATOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2S/c20-16-11-18-17(21-19(23)22-18)10-15(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,21,22,23).
What are the key properties of 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione?
5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 336.85 g/mol, XLogP of 6.21, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(4-phenylphenyl)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 86762103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).