3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione

C15H19N3S — CID 115551826

IUPAC3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C3CCN(C4CC4)C3)c12
InChIInChI=1S/C15H19N3S/c1-10-3-2-4-13-14(10)18(15(19)16-13)12-7-8-17(9-12)11-5-6-11/h2-4,11-12H,5-9H2,1H3,(H,16,19)
InChIKeyWGRDCJMBBHCVOY-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.42
Rot. Bonds2

About 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione

3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551826) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551826
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(C3CCN(C4CC4)C3)c12
InChIInChI=1S/C15H19N3S/c1-10-3-2-4-13-14(10)18(15(19)16-13)12-7-8-17(9-12)11-5-6-11/h2-4,11-12H,5-9H2,1H3,(H,16,19)
InChIKeyWGRDCJMBBHCVOY-UHFFFAOYSA-N
XLogP3.42
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.42
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-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione (CID 115551826) is 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(C3CCN(C4CC4)C3)c12.
What is the InChIKey of 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is WGRDCJMBBHCVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-10-3-2-4-13-14(10)18(15(19)16-13)12-7-8-17(9-12)11-5-6-11/h2-4,11-12H,5-9H2,1H3,(H,16,19).
What are the key properties of 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione?
3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 273.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).