3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione

C12H10F2N4O2S — CID 39042087

IUPAC3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C12H10F2N4O2S/c13-6-3-8-9(4-7(6)14)17-11(16-8)21-2-1-18-10(19)5-15-12(18)20/h3-4H,1-2,5H2,(H,15,20)(H,16,17)
InChIKeyXGRVMQKQJNEASC-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.49
Rot. Bonds4

About 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione

3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione (PubChem CID 39042087) has the molecular formula C12H10F2N4O2S and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione
PubChem CID39042087
Molecular FormulaC12H10F2N4O2S
Molecular Weight312.30 g/mol
Exact Mass312.05
IUPAC Name3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C12H10F2N4O2S/c13-6-3-8-9(4-7(6)14)17-11(16-8)21-2-1-18-10(19)5-15-12(18)20/h3-4H,1-2,5H2,(H,15,20)(H,16,17)
InChIKeyXGRVMQKQJNEASC-UHFFFAOYSA-N
XLogP1.49
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
CID 11522249
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 84616870
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 33361420
5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47364837
5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
CID 84616894
2-[2-(benzenesulfonyl)ethylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 34382170
(5,6-difluoro-1H-benzimidazol-2-yl) thiohypoiodite
CID 155081912
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 1046644
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
3-[2-(4-methylquinolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 35359941
3-[2-(4-bromophenyl)sulfanylethyl]imidazolidine-2,4-dione
CID 47155999
4-chloro-N'-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 34375476

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione (CID 39042087) is 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCSc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione?
The InChIKey is XGRVMQKQJNEASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O2S/c13-6-3-8-9(4-7(6)14)17-11(16-8)21-2-1-18-10(19)5-15-12(18)20/h3-4H,1-2,5H2,(H,15,20)(H,16,17).
What are the key properties of 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione?
3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione has a molecular weight of 312.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 39042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).