1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C13H13N3O2S — CID 104718225

IUPAC1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CC1COCCO1
InChIInChI=1S/C13H13N3O2S/c14-6-9-2-1-3-11-12(9)15-13(19)16(11)7-10-8-17-4-5-18-10/h1-3,10H,4-5,7-8H2,(H,15,19)
InChIKeyZGFRLYKATJVBES-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.99
Rot. Bonds2

About 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718225) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718225
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2CC1COCCO1
InChIInChI=1S/C13H13N3O2S/c14-6-9-2-1-3-11-12(9)15-13(19)16(11)7-10-8-17-4-5-18-10/h1-3,10H,4-5,7-8H2,(H,15,19)
InChIKeyZGFRLYKATJVBES-UHFFFAOYSA-N
XLogP1.99
TPSA62.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.99
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 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718225) is 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is N#Cc1cccc2c1[nH]c(=S)n2CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is ZGFRLYKATJVBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-6-9-2-1-3-11-12(9)15-13(19)16(11)7-10-8-17-4-5-18-10/h1-3,10H,4-5,7-8H2,(H,15,19).
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).