5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

C13H15N3OS — CID 114041584

IUPAC5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESCc1cccc2c1[nH]c(=S)n2C1CCC(=O)NC1
InChIInChI=1S/C13H15N3OS/c1-8-3-2-4-10-12(8)15-13(18)16(10)9-5-6-11(17)14-7-9/h2-4,9H,5-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyOATMYMVJVJCABO-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.46
Rot. Bonds1

About 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (PubChem CID 114041584) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.

Molecular Properties

Compound Name5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
PubChem CID114041584
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESCc1cccc2c1[nH]c(=S)n2C1CCC(=O)NC1
InChIInChI=1S/C13H15N3OS/c1-8-3-2-4-10-12(8)15-13(18)16(10)9-5-6-11(17)14-7-9/h2-4,9H,5-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyOATMYMVJVJCABO-UHFFFAOYSA-N
XLogP2.46
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
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 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The IUPAC name of 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (CID 114041584) is 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.
What is the SMILES notation for 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The canonical SMILES for 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is Cc1cccc2c1[nH]c(=S)n2C1CCC(=O)NC1.
What is the InChIKey of 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The InChIKey is OATMYMVJVJCABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-3-2-4-10-12(8)15-13(18)16(10)9-5-6-11(17)14-7-9/h2-4,9H,5-7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one has a molecular weight of 261.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is sourced from PubChem (CID 114041584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).