3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione

C14H14FN3OS — CID 79242526

IUPAC3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1C(C)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C14H14FN3OS/c1-7-12(9(3)19-17-7)8(2)18-11-6-4-5-10(15)13(11)16-14(18)20/h4-6,8H,1-3H3,(H,16,20)
InChIKeyPTXBJBHDLJWGON-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.05
Rot. Bonds2

About 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione

3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione (PubChem CID 79242526) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
PubChem CID79242526
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
SMILESCc1noc(C)c1C(C)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C14H14FN3OS/c1-7-12(9(3)19-17-7)8(2)18-11-6-4-5-10(15)13(11)16-14(18)20/h4-6,8H,1-3H3,(H,16,20)
InChIKeyPTXBJBHDLJWGON-UHFFFAOYSA-N
XLogP4.05
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione (CID 79242526) is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione is Cc1noc(C)c1C(C)n1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione?
The InChIKey is PTXBJBHDLJWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-7-12(9(3)19-17-7)8(2)18-11-6-4-5-10(15)13(11)16-14(18)20/h4-6,8H,1-3H3,(H,16,20).
What are the key properties of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione?
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione has a molecular weight of 291.35 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 79242526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).