2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide

C11H13N3O2S — CID 113392992

IUPAC2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1c(=S)[nH]c2c(OC)cccc21
InChIInChI=1S/C11H13N3O2S/c1-12-9(15)6-14-7-4-3-5-8(16-2)10(7)13-11(14)17/h3-5H,6H2,1-2H3,(H,12,15)(H,13,17)
InChIKeyYUFGDUITIOXGKV-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.45
Rot. Bonds3

About 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide

2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide (PubChem CID 113392992) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
PubChem CID113392992
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1c(=S)[nH]c2c(OC)cccc21
InChIInChI=1S/C11H13N3O2S/c1-12-9(15)6-14-7-4-3-5-8(16-2)10(7)13-11(14)17/h3-5H,6H2,1-2H3,(H,12,15)(H,13,17)
InChIKeyYUFGDUITIOXGKV-UHFFFAOYSA-N
XLogP1.45
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 104836264
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414256
3-(2-but-3-enoxyethyl)-7-methoxy-1H-benzimidazole-2-thione
CID 106405729
2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid
CID 69319212
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 60789974
7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836653
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 1085713
3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione
CID 114111629

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
The IUPAC name of 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide (CID 113392992) is 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide is CNC(=O)Cn1c(=S)[nH]c2c(OC)cccc21.
What is the InChIKey of 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
The InChIKey is YUFGDUITIOXGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-12-9(15)6-14-7-4-3-5-8(16-2)10(7)13-11(14)17/h3-5H,6H2,1-2H3,(H,12,15)(H,13,17).
What are the key properties of 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide has a molecular weight of 251.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 113392992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).