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

C13H16ClN3O2S — CID 104836644

IUPAC2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H16ClN3O2S/c1-8(12(18)15-6-7-19-2)17-10-5-3-4-9(14)11(10)16-13(17)20/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,20)
InChIKeyGQJYYHXWMKUOOP-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.68
Rot. Bonds5

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

2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 104836644) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
PubChem CID104836644
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H16ClN3O2S/c1-8(12(18)15-6-7-19-2)17-10-5-3-4-9(14)11(10)16-13(17)20/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,20)
InChIKeyGQJYYHXWMKUOOP-UHFFFAOYSA-N
XLogP2.68
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.68
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

3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836653
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 116737877
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
2-(2,3-dichlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 46452752
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-methylacetamide
CID 104836264
2-(2-amino-6-chlorophenyl)sulfinyl-N-(2-methoxyethyl)propanamide
CID 81185588
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 104836459

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide (CID 104836644) is 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is GQJYYHXWMKUOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-8(12(18)15-6-7-19-2)17-10-5-3-4-9(14)11(10)16-13(17)20/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,20).
What are the key properties of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide?
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 313.81 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 104836644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).