1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine

C18H21N3S — CID 4086418

IUPAC1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H21N3S/c1-22-12-11-15(19)18-20-16-9-5-6-10-17(16)21(18)13-14-7-3-2-4-8-14/h2-10,15H,11-13,19H2,1H3
InChIKeyJOVPURHSOZNSAD-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.84
Rot. Bonds6

About 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine

1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine (PubChem CID 4086418) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
PubChem CID4086418
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H21N3S/c1-22-12-11-15(19)18-20-16-9-5-6-10-17(16)21(18)13-14-7-3-2-4-8-14/h2-10,15H,11-13,19H2,1H3
InChIKeyJOVPURHSOZNSAD-UHFFFAOYSA-N
XLogP3.84
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine (CID 4086418) is 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine is CSCCC(N)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The InChIKey is JOVPURHSOZNSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-22-12-11-15(19)18-20-16-9-5-6-10-17(16)21(18)13-14-7-3-2-4-8-14/h2-10,15H,11-13,19H2,1H3.
What are the key properties of 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 4086418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).