3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide

C13H16ClN3O2S — CID 104836653

IUPAC3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H16ClN3O2S/c1-19-8-6-15-11(18)5-7-17-10-4-2-3-9(14)12(10)16-13(17)20/h2-4H,5-8H2,1H3,(H,15,18)(H,16,20)
InChIKeyALSITKRYENGCGW-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.50
Rot. Bonds6

About 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide

3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 104836653) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
PubChem CID104836653
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H16ClN3O2S/c1-19-8-6-15-11(18)5-7-17-10-4-2-3-9(14)12(10)16-13(17)20/h2-4H,5-8H2,1H3,(H,15,18)(H,16,20)
InChIKeyALSITKRYENGCGW-UHFFFAOYSA-N
XLogP2.50
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104836650
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836644
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 104836459
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
3-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-methoxyethyl)propanamide
CID 42810164
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
3-(2,6-dichloroanilino)-N-(2-methoxyethyl)propanamide
CID 109015134
3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104718568
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 66079439
3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 114184777
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide (CID 104836653) is 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is ALSITKRYENGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-19-8-6-15-11(18)5-7-17-10-4-2-3-9(14)12(10)16-13(17)20/h2-4H,5-8H2,1H3,(H,15,18)(H,16,20).
What are the key properties of 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 313.81 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 104836653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).