5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione

C14H16BrFN2S — CID 116737799

IUPAC5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCC1(C)C(n2c(=S)[nH]c3cc(F)c(Br)cc32)C1(C)C
InChIInChI=1S/C14H16BrFN2S/c1-13(2)11(14(13,3)4)18-10-5-7(15)8(16)6-9(10)17-12(18)19/h5-6,11H,1-4H3,(H,17,19)
InChIKeyGIVRUBXXISFAJR-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.21
Rot. Bonds1

About 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione (PubChem CID 116737799) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
PubChem CID116737799
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCC1(C)C(n2c(=S)[nH]c3cc(F)c(Br)cc32)C1(C)C
InChIInChI=1S/C14H16BrFN2S/c1-13(2)11(14(13,3)4)18-10-5-7(15)8(16)6-9(10)17-12(18)19/h5-6,11H,1-4H3,(H,17,19)
InChIKeyGIVRUBXXISFAJR-UHFFFAOYSA-N
XLogP5.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 79363183
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737806
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 104966779
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737735
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087455
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione (CID 116737799) is 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione is CC1(C)C(n2c(=S)[nH]c3cc(F)c(Br)cc32)C1(C)C.
What is the InChIKey of 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione?
The InChIKey is GIVRUBXXISFAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c1-13(2)11(14(13,3)4)18-10-5-7(15)8(16)6-9(10)17-12(18)19/h5-6,11H,1-4H3,(H,17,19).
What are the key properties of 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione has a molecular weight of 343.27 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).