3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide

C11H14N4O2S — CID 62326631

IUPAC3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide
SMILESCNC(=O)CCS(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C11H14N4O2S/c1-13-10(16)4-5-18(17)11-14-8-3-2-7(12)6-9(8)15-11/h2-3,6H,4-5,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyAGDFMQITOZCHKZ-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.39
Rot. Bonds4

About 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide

3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide (PubChem CID 62326631) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide
PubChem CID62326631
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide
SMILESCNC(=O)CCS(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C11H14N4O2S/c1-13-10(16)4-5-18(17)11-14-8-3-2-7(12)6-9(8)15-11/h2-3,6H,4-5,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyAGDFMQITOZCHKZ-UHFFFAOYSA-N
XLogP0.39
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide?
The IUPAC name of 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide (CID 62326631) is 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide?
The canonical SMILES for 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide is CNC(=O)CCS(=O)c1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide?
The InChIKey is AGDFMQITOZCHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-13-10(16)4-5-18(17)11-14-8-3-2-7(12)6-9(8)15-11/h2-3,6H,4-5,12H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide?
3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide has a molecular weight of 266.33 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide is sourced from PubChem (CID 62326631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).