5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione

C12H9F2N3S2 — CID 115508421

IUPAC5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1nccs1)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H9F2N3S2/c1-6(11-15-2-3-19-11)17-9-5-7(13)4-8(14)10(9)16-12(17)18/h2-6H,1H3,(H,16,18)
InChIKeyIYCYRTKXBGMSQD-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.04
Rot. Bonds2

About 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione

5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 115508421) has the molecular formula C12H9F2N3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID115508421
Molecular FormulaC12H9F2N3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(c1nccs1)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C12H9F2N3S2/c1-6(11-15-2-3-19-11)17-9-5-7(13)4-8(14)10(9)16-12(17)18/h2-6H,1H3,(H,16,18)
InChIKeyIYCYRTKXBGMSQD-UHFFFAOYSA-N
XLogP4.04
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
CID 116737755
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115508228
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64571546
2-[1-[6-bromo-2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 116739157
2-[1-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66110246
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 60790254
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306184
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545861
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 115508421) is 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is CC(c1nccs1)n1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is IYCYRTKXBGMSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3S2/c1-6(11-15-2-3-19-11)17-9-5-7(13)4-8(14)10(9)16-12(17)18/h2-6H,1H3,(H,16,18).
What are the key properties of 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 297.36 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).