3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide

C11H12F2N4S — CID 84617130

IUPAC3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide
SMILES[H]/N=C(\N)CCSc1nc2cc(F)c(F)cc2n1C
InChIInChI=1S/C11H12F2N4S/c1-17-9-5-7(13)6(12)4-8(9)16-11(17)18-3-2-10(14)15/h4-5H,2-3H2,1H3,(H3,14,15)
InChIKeyGWSBXFWVWGDJRS-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.27
Rot. Bonds4

About 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide

3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide (PubChem CID 84617130) has the molecular formula C11H12F2N4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide.

Molecular Properties

Compound Name3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide
PubChem CID84617130
Molecular FormulaC11H12F2N4S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide
SMILES[H]/N=C(\N)CCSc1nc2cc(F)c(F)cc2n1C
InChIInChI=1S/C11H12F2N4S/c1-17-9-5-7(13)6(12)4-8(9)16-11(17)18-3-2-10(14)15/h4-5H,2-3H2,1H3,(H3,14,15)
InChIKeyGWSBXFWVWGDJRS-UHFFFAOYSA-N
XLogP2.27
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide?
The IUPAC name of 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide (CID 84617130) is 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide.
What is the SMILES notation for 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide?
The canonical SMILES for 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide is [H]/N=C(\N)CCSc1nc2cc(F)c(F)cc2n1C.
What is the InChIKey of 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide?
The InChIKey is GWSBXFWVWGDJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4S/c1-17-9-5-7(13)6(12)4-8(9)16-11(17)18-3-2-10(14)15/h4-5H,2-3H2,1H3,(H3,14,15).
What are the key properties of 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide?
3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide has a molecular weight of 270.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide is sourced from PubChem (CID 84617130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).