potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate

C16H11KN4S — CID 10871244

IUPACpotassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate
SMILESN#C/C(=C(\[S-])Nc1ccccc1)c1nc2ccccc2[nH]1.[K+]
InChIInChI=1S/C16H12N4S.K/c17-10-12(16(21)18-11-6-2-1-3-7-11)15-19-13-8-4-5-9-14(13)20-15;/h1-9,18,21H,(H,19,20);/q;+1/p-1/b16-12+;
InChIKeyRRLQUDUZKWRYCZ-CLNHMMGSSA-M
MW330.46 g/mol
LogP0.42
Rot. Bonds3

About potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate

potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate (PubChem CID 10871244) has the molecular formula C16H11KN4S and a molecular weight of 330.46 g/mol. Its IUPAC name is potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate.

Molecular Properties

Compound Namepotassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate
PubChem CID10871244
Molecular FormulaC16H11KN4S
Molecular Weight330.46 g/mol
Exact Mass330.03
IUPAC Namepotassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate
SMILESN#C/C(=C(\[S-])Nc1ccccc1)c1nc2ccccc2[nH]1.[K+]
InChIInChI=1S/C16H12N4S.K/c17-10-12(16(21)18-11-6-2-1-3-7-11)15-19-13-8-4-5-9-14(13)20-15;/h1-9,18,21H,(H,19,20);/q;+1/p-1/b16-12+;
InChIKeyRRLQUDUZKWRYCZ-CLNHMMGSSA-M
XLogP0.42
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile
CID 135498903
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 135761656
3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
CID 136711527
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 137220418
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135722613
(Z)-2-(1H-benzimidazol-2-yl)-4-(benzylideneamino)oxy-3-hydroxybut-2-enenitrile
CID 135717121

Frequently Asked Questions

What is the IUPAC name of potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate?
The IUPAC name of potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate (CID 10871244) is potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate.
What is the SMILES notation for potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate?
The canonical SMILES for potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate is N#C/C(=C(\[S-])Nc1ccccc1)c1nc2ccccc2[nH]1.[K+].
What is the InChIKey of potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate?
The InChIKey is RRLQUDUZKWRYCZ-CLNHMMGSSA-M. The full InChI is InChI=1S/C16H12N4S.K/c17-10-12(16(21)18-11-6-2-1-3-7-11)15-19-13-8-4-5-9-14(13)20-15;/h1-9,18,21H,(H,19,20);/q;+1/p-1/b16-12+;.
What are the key properties of potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate?
potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate has a molecular weight of 330.46 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate is sourced from PubChem (CID 10871244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).