5-benzyl-1,3-dihydrobenzimidazole-2-thione

C14H12N2S — CID 21269540

IUPAC5-benzyl-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C14H12N2S/c17-14-15-12-7-6-11(9-13(12)16-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,15,16,17)
InChIKeyJJRZUSPQPHTBID-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.82
Rot. Bonds2

About 5-benzyl-1,3-dihydrobenzimidazole-2-thione

5-benzyl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 21269540) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-benzyl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-benzyl-1,3-dihydrobenzimidazole-2-thione
PubChem CID21269540
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name5-benzyl-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C14H12N2S/c17-14-15-12-7-6-11(9-13(12)16-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,15,16,17)
InChIKeyJJRZUSPQPHTBID-UHFFFAOYSA-N
XLogP3.82
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione
CID 19812007
1,3-dihydrobenzimidazole-2-thione;zinc
CID 66599268
silver 1,3-dihydrobenzimidazole-2-thione
CID 18620397
4-benzyl-N-(4-benzylphenyl)aniline;3,6-dibenzyl-9H-carbazole
CID 174951048
phenyl(113C)methylbenzene
CID 11194569
5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 116926027
2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 703333
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
4-benzyl-5-sulfanyl-1,3-dihydroimidazole-2-thione
CID 54479449
5-[[5-(benzylamino)-3-pyridinyl]methyl]-1,3-dihydrobenzimidazol-2-one
CID 154976770

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-benzyl-1,3-dihydrobenzimidazole-2-thione (CID 21269540) is 5-benzyl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-benzyl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-benzyl-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 5-benzyl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is JJRZUSPQPHTBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c17-14-15-12-7-6-11(9-13(12)16-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,15,16,17).
What are the key properties of 5-benzyl-1,3-dihydrobenzimidazole-2-thione?
5-benzyl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 240.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 21269540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).