6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione

C14H13BrN2S2 — CID 65245633

IUPAC6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cc(Cn2c(=S)[nH]c3cc(Br)ccc32)sc1C
InChIInChI=1S/C14H13BrN2S2/c1-8-5-11(19-9(8)2)7-17-13-4-3-10(15)6-12(13)16-14(17)18/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyCBOGLQPTJHYQKS-UHFFFAOYSA-N
MW353.31 g/mol
LogP5.19
Rot. Bonds2

About 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione

6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 65245633) has the molecular formula C14H13BrN2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID65245633
Molecular FormulaC14H13BrN2S2
Molecular Weight353.31 g/mol
Exact Mass351.97
IUPAC Name6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cc(Cn2c(=S)[nH]c3cc(Br)ccc32)sc1C
InChIInChI=1S/C14H13BrN2S2/c1-8-5-11(19-9(8)2)7-17-13-4-3-10(15)6-12(13)16-14(17)18/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyCBOGLQPTJHYQKS-UHFFFAOYSA-N
XLogP5.19
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.31
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2-methylphenyl)methyl]-1H-benzimidazole-2-thione
CID 63546550
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114956795
6-bromo-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 79242602
6-bromo-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184727
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082521
6-bromo-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 43659891
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 63546761
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 43659817
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
methyl 4-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)acetyl]benzoate
CID 166039175

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione (CID 65245633) is 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione is Cc1cc(Cn2c(=S)[nH]c3cc(Br)ccc32)sc1C.
What is the InChIKey of 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is CBOGLQPTJHYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S2/c1-8-5-11(19-9(8)2)7-17-13-4-3-10(15)6-12(13)16-14(17)18/h3-6H,7H2,1-2H3,(H,16,18).
What are the key properties of 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione?
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 353.31 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 65245633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).