6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

C13H12FN3S2 — CID 106034326

IUPAC6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3cc(F)ccc32)cs1
InChIInChI=1S/C13H12FN3S2/c1-8-15-10(7-19-8)4-5-17-12-3-2-9(14)6-11(12)16-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,16,18)
InChIKeyUYIRVNIVWJRXFR-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.85
Rot. Bonds3

About 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106034326) has the molecular formula C13H12FN3S2 and a molecular weight of 293.39 g/mol. Its IUPAC name is 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106034326
Molecular FormulaC13H12FN3S2
Molecular Weight293.39 g/mol
Exact Mass293.05
IUPAC Name6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3cc(F)ccc32)cs1
InChIInChI=1S/C13H12FN3S2/c1-8-15-10(7-19-8)4-5-17-12-3-2-9(14)6-11(12)16-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,16,18)
InChIKeyUYIRVNIVWJRXFR-UHFFFAOYSA-N
XLogP3.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.85
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-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034382
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547117
4-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034436
3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 114184744
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106374805
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81177160
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (CID 106034326) is 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is Cc1nc(CCn2c(=S)[nH]c3cc(F)ccc32)cs1.
What is the InChIKey of 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is UYIRVNIVWJRXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S2/c1-8-15-10(7-19-8)4-5-17-12-3-2-9(14)6-11(12)16-13(17)18/h2-3,6-7H,4-5H2,1H3,(H,16,18).
What are the key properties of 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 293.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106034326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).