(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine

C15H14BrN3S — CID 63370348

IUPAC(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nc3ccccc3[nH]2)c(Br)c1
InChIInChI=1S/C15H14BrN3S/c1-9(17)10-6-7-14(11(16)8-10)20-15-18-12-4-2-3-5-13(12)19-15/h2-9H,17H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyVSWWKVCRPQOCCR-VIFPVBQESA-N
MW348.27 g/mol
LogP4.50
Rot. Bonds3

About (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine

(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine (PubChem CID 63370348) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
PubChem CID63370348
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2nc3ccccc3[nH]2)c(Br)c1
InChIInChI=1S/C15H14BrN3S/c1-9(17)10-6-7-14(11(16)8-10)20-15-18-12-4-2-3-5-13(12)19-15/h2-9H,17H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyVSWWKVCRPQOCCR-VIFPVBQESA-N
XLogP4.50
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanamine
CID 107780579
(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533938
(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine
CID 63370242
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
CID 114896212
1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 63819118
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
(1S)-1-(3-bromo-4-pyrazin-2-ylsulfanylphenyl)ethanamine
CID 63380539
[4-(1H-benzimidazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657640
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
4-(1H-benzimidazol-2-ylsulfanyl)-1H-pyrazol-5-amine
CID 114991117
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromopyrimidin-2-amine
CID 80882654
(1S)-1-[3-bromo-4-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 55183177

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine (CID 63370348) is (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine is C[C@H](N)c1ccc(Sc2nc3ccccc3[nH]2)c(Br)c1.
What is the InChIKey of (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine?
The InChIKey is VSWWKVCRPQOCCR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-9(17)10-6-7-14(11(16)8-10)20-15-18-12-4-2-3-5-13(12)19-15/h2-9H,17H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine?
(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine has a molecular weight of 348.27 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine is sourced from PubChem (CID 63370348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).