3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

C13H15N3OS — CID 115551854

IUPAC3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESCc1cccc2[nH]c(=S)n(C3CCCNC3=O)c12
InChIInChI=1S/C13H15N3OS/c1-8-4-2-5-9-11(8)16(13(18)15-9)10-6-3-7-14-12(10)17/h2,4-5,10H,3,6-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyIWINKULOWUSZCB-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.46
Rot. Bonds1

About 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (PubChem CID 115551854) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
PubChem CID115551854
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESCc1cccc2[nH]c(=S)n(C3CCCNC3=O)c12
InChIInChI=1S/C13H15N3OS/c1-8-4-2-5-9-11(8)16(13(18)15-9)10-6-3-7-14-12(10)17/h2,4-5,10H,3,6-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyIWINKULOWUSZCB-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 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The IUPAC name of 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (CID 115551854) is 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.
What is the SMILES notation for 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The canonical SMILES for 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is Cc1cccc2[nH]c(=S)n(C3CCCNC3=O)c12.
What is the InChIKey of 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The InChIKey is IWINKULOWUSZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-4-2-5-9-11(8)16(13(18)15-9)10-6-3-7-14-12(10)17/h2,4-5,10H,3,6-7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
3-(7-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 3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is sourced from PubChem (CID 115551854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).