2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine

C16H16BrN3S — CID 63819183

IUPAC2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1ccc2nc(Sc3cc(Br)ccc3CCN)[nH]c2c1
InChIInChI=1S/C16H16BrN3S/c1-10-2-5-13-14(8-10)20-16(19-13)21-15-9-12(17)4-3-11(15)6-7-18/h2-5,8-9H,6-7,18H2,1H3,(H,19,20)
InChIKeyQBZAEMSAPJAJFU-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.29
Rot. Bonds4

About 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine

2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 63819183) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID63819183
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1ccc2nc(Sc3cc(Br)ccc3CCN)[nH]c2c1
InChIInChI=1S/C16H16BrN3S/c1-10-2-5-13-14(8-10)20-16(19-13)21-15-9-12(17)4-3-11(15)6-7-18/h2-5,8-9H,6-7,18H2,1H3,(H,19,20)
InChIKeyQBZAEMSAPJAJFU-UHFFFAOYSA-N
XLogP4.29
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114864533
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080
[2-fluoro-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanamine
CID 79516723
2-(3-bromophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62875603
2-(6-methyl-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 19195701
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
[2-methyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-4-pyridinyl]methanamine
CID 114769891
2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 63818081
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
CID 923736
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
CID 113388625

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine (CID 63819183) is 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1ccc2nc(Sc3cc(Br)ccc3CCN)[nH]c2c1.
What is the InChIKey of 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is QBZAEMSAPJAJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-10-2-5-13-14(8-10)20-16(19-13)21-15-9-12(17)4-3-11(15)6-7-18/h2-5,8-9H,6-7,18H2,1H3,(H,19,20).
What are the key properties of 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine?
2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 362.30 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 63819183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).