methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate

C17H14N4S — CID 2813688

IUPACmethyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate
SMILESCS/C(=N\c1ccccc1)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N4S/c1-22-17(19-12-7-3-2-4-8-12)13(11-18)16-20-14-9-5-6-10-15(14)21-16/h2-10,13H,1H3,(H,20,21)/b19-17-
InChIKeyLFJIDCKLUSEENH-ZPHPHTNESA-N
MW306.39 g/mol
LogP4.26
Rot. Bonds3

About methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate

methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate (PubChem CID 2813688) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate
PubChem CID2813688
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Namemethyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate
SMILESCS/C(=N\c1ccccc1)C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N4S/c1-22-17(19-12-7-3-2-4-8-12)13(11-18)16-20-14-9-5-6-10-15(14)21-16/h2-10,13H,1H3,(H,20,21)/b19-17-
InChIKeyLFJIDCKLUSEENH-ZPHPHTNESA-N
XLogP4.26
TPSA64.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate?
The IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate (CID 2813688) is methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate.
What is the SMILES notation for methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate?
The canonical SMILES for methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate is CS/C(=N\c1ccccc1)C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate?
The InChIKey is LFJIDCKLUSEENH-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14N4S/c1-22-17(19-12-7-3-2-4-8-12)13(11-18)16-20-14-9-5-6-10-15(14)21-16/h2-10,13H,1H3,(H,20,21)/b19-17-.
What are the key properties of methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate?
methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate has a molecular weight of 306.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate is sourced from PubChem (CID 2813688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).