1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid

C18H20N2S2 — CID 510037

IUPAC1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid
SMILESCCN1c2ccccc2N(CCc2ccccc2)C1C(=S)S
InChIInChI=1S/C18H20N2S2/c1-2-19-15-10-6-7-11-16(15)20(17(19)18(21)22)13-12-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,21,22)
InChIKeyLIPYNRBWRDKZOY-UHFFFAOYSA-N
MW328.51 g/mol
LogP4.16
Rot. Bonds5

About 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid

1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid (PubChem CID 510037) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid
PubChem CID510037
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid
SMILESCCN1c2ccccc2N(CCc2ccccc2)C1C(=S)S
InChIInChI=1S/C18H20N2S2/c1-2-19-15-10-6-7-11-16(15)20(17(19)18(21)22)13-12-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,21,22)
InChIKeyLIPYNRBWRDKZOY-UHFFFAOYSA-N
XLogP4.16
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

GNF-Pf-4385
CID 759333
1-Ethyl-2,3-dimethyl-2-phenylbenzimidazole
CID 3124417
1-benzyl-1H-benzimidazole-2-thiol
CID 764299
9-butyl-2-phenyl-2,9-dihydro-3H-imidazo[1,2-a]benzimidazole
CID 23723094
10-(2-Methylbenzyl)-2,3,4,10-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrimidine hydrochloride
CID 2881279
1,3-Bis(3-phenylpropyl)benzimidazol-2-imine;hydrobromide
CID 53376043
1,2,3-Trimethyl-2-phenyl-2,3-dihydro-1H-benzoimidazole
CID 799470
1,3-Dibenzylbenzimidazol-2-imine
CID 827991
1-Benzyl-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 563547
2,3-Dihydro-1,3-dimethyl-2-phenyl-1H-benzimidazole
CID 199049
1-(2-fluorobenzyl)-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 807430
9-benzyl-2,9-dihydro-3H-imidazo[1,2-a]benzimidazole
CID 828006

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid (CID 510037) is 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid is CCN1c2ccccc2N(CCc2ccccc2)C1C(=S)S.
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid?
The InChIKey is LIPYNRBWRDKZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-2-19-15-10-6-7-11-16(15)20(17(19)18(21)22)13-12-14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3,(H,21,22).
What are the key properties of 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid?
1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid has a molecular weight of 328.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-2H-benzimidazole-2-carbodithioic acid is sourced from PubChem (CID 510037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).