S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate

C14H5F5N2OS — CID 3388648

IUPACS-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate
SMILESO=C(Sc1nc2ccccc2[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5F5N2OS/c15-8-7(9(16)11(18)12(19)10(8)17)13(22)23-14-20-5-3-1-2-4-6(5)21-14/h1-4H,(H,20,21)
InChIKeyZBLWPTLFFGFYBG-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.19
Rot. Bonds2

About S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate

S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate (PubChem CID 3388648) has the molecular formula C14H5F5N2OS and a molecular weight of 344.26 g/mol. Its IUPAC name is S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate.

Molecular Properties

Compound NameS-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate
PubChem CID3388648
Molecular FormulaC14H5F5N2OS
Molecular Weight344.26 g/mol
Exact Mass344.00
IUPAC NameS-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate
SMILESO=C(Sc1nc2ccccc2[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5F5N2OS/c15-8-7(9(16)11(18)12(19)10(8)17)13(22)23-14-20-5-3-1-2-4-6(5)21-14/h1-4H,(H,20,21)
InChIKeyZBLWPTLFFGFYBG-UHFFFAOYSA-N
XLogP4.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid
CID 70436655
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 2436081
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
1H-benzimidazol-2-ylsulfanyl acetate
CID 57284841
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-difluorophenyl)ethanone
CID 43218350
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate
CID 1219925
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate
CID 3068383
2-(1H-benzimidazol-2-ylsulfanyl)-N'-[1-(4-fluorophenyl)ethenyl]acetohydrazide
CID 5187301

Frequently Asked Questions

What is the IUPAC name of S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate?
The IUPAC name of S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate (CID 3388648) is S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate.
What is the SMILES notation for S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate?
The canonical SMILES for S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate is O=C(Sc1nc2ccccc2[nH]1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate?
The InChIKey is ZBLWPTLFFGFYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F5N2OS/c15-8-7(9(16)11(18)12(19)10(8)17)13(22)23-14-20-5-3-1-2-4-6(5)21-14/h1-4H,(H,20,21).
What are the key properties of S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate?
S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate has a molecular weight of 344.26 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-benzimidazol-2-yl) 2,3,4,5,6-pentafluorobenzenecarbothioate is sourced from PubChem (CID 3388648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).