1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C13H15N3OS — CID 168670582

IUPAC1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cccc2[nH]c(N3CC(CS)CC3=O)nc12
InChIInChI=1S/C13H15N3OS/c1-8-3-2-4-10-12(8)15-13(14-10)16-6-9(7-18)5-11(16)17/h2-4,9,18H,5-7H2,1H3,(H,14,15)
InChIKeyZTSOSKTUEQHTTJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.15
Rot. Bonds2

About 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670582) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670582
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1cccc2[nH]c(N3CC(CS)CC3=O)nc12
InChIInChI=1S/C13H15N3OS/c1-8-3-2-4-10-12(8)15-13(14-10)16-6-9(7-18)5-11(16)17/h2-4,9,18H,5-7H2,1H3,(H,14,15)
InChIKeyZTSOSKTUEQHTTJ-UHFFFAOYSA-N
XLogP2.15
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670786
2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-1H-imidazole-4,5-dicarbonitrile
CID 168672280
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(3-hydroxy-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670457
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
1-(5-iodo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670541
1-(4-fluoro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672319

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670582) is 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1cccc2[nH]c(N3CC(CS)CC3=O)nc12.
What is the InChIKey of 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZTSOSKTUEQHTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-3-2-4-10-12(8)15-13(14-10)16-6-9(7-18)5-11(16)17/h2-4,9,18H,5-7H2,1H3,(H,14,15).
What are the key properties of 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 261.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).