1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C13H15N3OS — CID 168670786

IUPAC1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCn1c(N2CC(CS)CC2=O)nc2ccccc21
InChIInChI=1S/C13H15N3OS/c1-15-11-5-3-2-4-10(11)14-13(15)16-7-9(8-18)6-12(16)17/h2-5,9,18H,6-8H2,1H3
InChIKeyFUGMMVXGTOUXMO-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.86
Rot. Bonds2

About 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670786) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670786
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCn1c(N2CC(CS)CC2=O)nc2ccccc21
InChIInChI=1S/C13H15N3OS/c1-15-11-5-3-2-4-10(11)14-13(15)16-7-9(8-18)6-12(16)17/h2-5,9,18H,6-8H2,1H3
InChIKeyFUGMMVXGTOUXMO-UHFFFAOYSA-N
XLogP1.86
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-methylbenzimidazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676295
1-(1-methylbenzimidazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714699
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
1-(2-methylindazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670795
1-(4-methyl-1H-benzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670582
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
CID 168669971
1-(2-fluoro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670683
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670786) is 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cn1c(N2CC(CS)CC2=O)nc2ccccc21.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is FUGMMVXGTOUXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-15-11-5-3-2-4-10(11)14-13(15)16-7-9(8-18)6-12(16)17/h2-5,9,18H,6-8H2,1H3.
What are the key properties of 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 261.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).