ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole

C18H23N3O2S — CID 91362778

IUPACethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole
SMILESCC.CC.CSc1nc2ccccc2n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O2S.2C2H6/c1-20-14-15-12-4-2-3-5-13(12)16(14)10-6-8-11(9-7-10)17(18)19;2*1-2/h2-9H,1H3;2*1-2H3
InChIKeyPDMINKOEZILDOY-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.71
Rot. Bonds3

About ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole

ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole (PubChem CID 91362778) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole.

Molecular Properties

Compound Nameethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole
PubChem CID91362778
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nameethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole
SMILESCC.CC.CSc1nc2ccccc2n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O2S.2C2H6/c1-20-14-15-12-4-2-3-5-13(12)16(14)10-6-8-11(9-7-10)17(18)19;2*1-2/h2-9H,1H3;2*1-2H3
InChIKeyPDMINKOEZILDOY-UHFFFAOYSA-N
XLogP5.71
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
3-nitro-9-(4-nitrophenyl)carbazole
CID 23847398
3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1-phenylquinoxalin-2-one
CID 135440789
(2S)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylpropanenitrile
CID 7855856
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 3904421
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
CID 5110095
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole?
The IUPAC name of ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole (CID 91362778) is ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole.
What is the SMILES notation for ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole?
The canonical SMILES for ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole is CC.CC.CSc1nc2ccccc2n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole?
The InChIKey is PDMINKOEZILDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S.2C2H6/c1-20-14-15-12-4-2-3-5-13(12)16(14)10-6-8-11(9-7-10)17(18)19;2*1-2/h2-9H,1H3;2*1-2H3.
What are the key properties of ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole?
ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole has a molecular weight of 345.47 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfanyl-1-(4-nitrophenyl)benzimidazole is sourced from PubChem (CID 91362778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).