3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C13H11N5S — CID 104714478

IUPAC3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCn1ccnc1Cn1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C13H11N5S/c1-17-5-4-15-12(17)8-18-11-6-9(7-14)2-3-10(11)16-13(18)19/h2-6H,8H2,1H3,(H,16,19)
InChIKeyNYRDMWDSCUIAPB-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.35
Rot. Bonds2

About 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714478) has the molecular formula C13H11N5S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714478
Molecular FormulaC13H11N5S
Molecular Weight269.33 g/mol
Exact Mass269.07
IUPAC Name3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCn1ccnc1Cn1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C13H11N5S/c1-17-5-4-15-12(17)8-18-11-6-9(7-14)2-3-10(11)16-13(18)19/h2-6H,8H2,1H3,(H,16,19)
InChIKeyNYRDMWDSCUIAPB-UHFFFAOYSA-N
XLogP2.35
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714478) is 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is Cn1ccnc1Cn1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is NYRDMWDSCUIAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S/c1-17-5-4-15-12(17)8-18-11-6-9(7-14)2-3-10(11)16-13(18)19/h2-6H,8H2,1H3,(H,16,19).
What are the key properties of 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).