5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione

C11H13ClFN3S — CID 114089291

IUPAC5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCN(C)CCn1c(=S)[nH]c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H13ClFN3S/c1-15(2)3-4-16-10-5-7(12)8(13)6-9(10)14-11(16)17/h5-6H,3-4H2,1-2H3,(H,14,17)
InChIKeyUGFBXARJVWZSAJ-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.05
Rot. Bonds3

About 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione

5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 114089291) has the molecular formula C11H13ClFN3S and a molecular weight of 273.76 g/mol. Its IUPAC name is 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID114089291
Molecular FormulaC11H13ClFN3S
Molecular Weight273.76 g/mol
Exact Mass273.05
IUPAC Name5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCN(C)CCn1c(=S)[nH]c2cc(F)c(Cl)cc21
InChIInChI=1S/C11H13ClFN3S/c1-15(2)3-4-16-10-5-7(12)8(13)6-9(10)14-11(16)17/h5-6H,3-4H2,1-2H3,(H,14,17)
InChIKeyUGFBXARJVWZSAJ-UHFFFAOYSA-N
XLogP3.05
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione (CID 114089291) is 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione is CN(C)CCn1c(=S)[nH]c2cc(F)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is UGFBXARJVWZSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3S/c1-15(2)3-4-16-10-5-7(12)8(13)6-9(10)14-11(16)17/h5-6H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 273.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 114089291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).