3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C15H15N3S — CID 104714338

IUPAC3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(C(C3CC3)C3CC3)c2c1
InChIInChI=1S/C15H15N3S/c16-8-9-1-6-12-13(7-9)18(15(19)17-12)14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14H,2-5H2,(H,17,19)
InChIKeyPGWRIVFUAKBFTB-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.93
Rot. Bonds3

About 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714338) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714338
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(C(C3CC3)C3CC3)c2c1
InChIInChI=1S/C15H15N3S/c16-8-9-1-6-12-13(7-9)18(15(19)17-12)14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14H,2-5H2,(H,17,19)
InChIKeyPGWRIVFUAKBFTB-UHFFFAOYSA-N
XLogP3.93
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714338) is 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(C(C3CC3)C3CC3)c2c1.
What is the InChIKey of 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is PGWRIVFUAKBFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c16-8-9-1-6-12-13(7-9)18(15(19)17-12)14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14H,2-5H2,(H,17,19).
What are the key properties of 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).