1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one

C11H12N4OS — CID 168709735

IUPAC1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESNc1cc2[nH]cnc2cc1N1CC(S)CC1=O
InChIInChI=1S/C11H12N4OS/c12-7-2-8-9(14-5-13-8)3-10(7)15-4-6(17)1-11(15)16/h2-3,5-6,17H,1,4,12H2,(H,13,14)
InChIKeyFXZBAXTVXKZDFN-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.18
Rot. Bonds1

About 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one

1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709735) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709735
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESNc1cc2[nH]cnc2cc1N1CC(S)CC1=O
InChIInChI=1S/C11H12N4OS/c12-7-2-8-9(14-5-13-8)3-10(7)15-4-6(17)1-11(15)16/h2-3,5-6,17H,1,4,12H2,(H,13,14)
InChIKeyFXZBAXTVXKZDFN-UHFFFAOYSA-N
XLogP1.18
TPSA75.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668004
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709953
5-chloro-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyridin-2-one
CID 168710438
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
6-amino-1H-benzimidazol-5-ol
CID 82417589
1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709168
3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708761
1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one
CID 168710141
1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710452
1-(2-amino-5-bromo-3-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710377
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168710443

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one (CID 168709735) is 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one is Nc1cc2[nH]cnc2cc1N1CC(S)CC1=O.
What is the InChIKey of 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is FXZBAXTVXKZDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-7-2-8-9(14-5-13-8)3-10(7)15-4-6(17)1-11(15)16/h2-3,5-6,17H,1,4,12H2,(H,13,14).
What are the key properties of 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 248.31 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).