1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine

C14H20BrN3S — CID 54920160

IUPAC1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C14H20BrN3S/c1-9(2)18-13-5-4-10(15)8-12(13)17-14(18)11(16)6-7-19-3/h4-5,8-9,11H,6-7,16H2,1-3H3
InChIKeyBRWMKLKLISFMAO-UHFFFAOYSA-N
MW342.31 g/mol
LogP4.13
Rot. Bonds5

About 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine

1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine (PubChem CID 54920160) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
PubChem CID54920160
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C14H20BrN3S/c1-9(2)18-13-5-4-10(15)8-12(13)17-14(18)11(16)6-7-19-3/h4-5,8-9,11H,6-7,16H2,1-3H3
InChIKeyBRWMKLKLISFMAO-UHFFFAOYSA-N
XLogP4.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine (CID 54920160) is 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nc2cc(Br)ccc2n1C(C)C.
What is the InChIKey of 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The InChIKey is BRWMKLKLISFMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-9(2)18-13-5-4-10(15)8-12(13)17-14(18)11(16)6-7-19-3/h4-5,8-9,11H,6-7,16H2,1-3H3.
What are the key properties of 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine has a molecular weight of 342.31 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 54920160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).